Publications

@article{Alayyoub2023,

title = {Ni Ingress and Egress in SrTiO₃ Single Crystals of Different Facets},

author = {Bader Alayyoub, Tianyu Cao, Ohhun Kwon, John Vohs, Raymond Gorte, Aleksandra Vojvodic},

doi = {10.1021/acs.jpcc.2c05884},

year  = {2023},

date = {2023-02-01},

urldate = {2023-02-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

issue = {6},

pages = {2875-2884},

abstract = {Metal-ion surface interactions and/or doping in host perovskite-oxides are techniques that are widely employed for electronic structure tuning purposes and in developing novel heterogeneous catalysts; however, an in-depth understanding of the different elementary steps and factors involved in these processes is lacking. Herein, we use Atomic Force Microscopy (AFM), Scanning Transmission Electron Microscopy (STEM), and ab initio thermodynamics through density functional theory (DFT) to specifically investigate Ni surface adsorption, ingress, migration, segregation, and egress processes across different SrTiO3 (STO) single-crystal facets and terminations, specifically the (001), (110), and the (111). Under oxidizing and reducing conditions at different temperatures, Ni egress is observed on (110) STO samples, but not the (001). DFT results demonstrate Ni to have a higher thermodynamic egress propensity, specifically through an oxygen-terminated (110) facet in comparison to other (001) terminations, whereas for the (111)-Ti terminated facet, Ni is likely to remain in the bulk post ingress. We suggest that the observed uniqueness of the (110) surface facet toward Ni egress is possibly a consequence of a surface phase transition. These results can help guide design interests with regard to Ni surface stabilization, ingress/egress suppression, or facilitation in STO by elucidating the nuances involved across different facets.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Horwath2022,

title = {Surface Rearrangement and Evaporation Kinetics of Supported Gold Nanoparticle Catalysts},

author = {James P. Horwath, Colin Lehman-Chong, Aleksandra Vojvodic, Eric A. Stach},

doi = {10.48550/arXiv.2209.15580},

year  = {2022},

date = {2022-09-30},

urldate = {2022-09-30},

journal = {PrePrint},

abstract = {Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules. Simultaneously, these high energy surface configurations are unstable, leading to nanoparticle growth or degradation, and eventually a loss of catalytic activity. Surface morphology of catalytic nanoparticles is paramount to catalytic activity, selectivity, as well as degradation rates, however, it is well-known that harsh reaction conditions can cause the surface structure to change. Still, limited research has focused on understanding the link between nanoparticle surface facets and degradation rates or mechanisms. Here, we study a model Au supported catalyst system over a range of temperatures using a combination of textit{in situ} Transmission Electron Microscopy, kinetic Monte Carlo simulations, and density functional theory calculations to establish an atomistic picture of how variations in surface structures and atomic coordination environments lead to shifting evolution mechanisms as a function of temperature. By combining experimental results, which yield direct observation of dynamic shape changes and particle evaporation rates, with computational techniques, which enable understanding the fundamental thermodynamics and kinetics of nanoparticle evolution, we illustrate a two-step evolution mechanism in which mobile adatoms form through desorption from low-coordination facets and subsequently evaporate off the particle surface. By understanding the role of temperature in the competition between surface diffusion and evaporation, we are able to show how individual atomic movements lead to particle-scale morphological changes, and rationalize why evaporation rates vary between particles in a system of nearly identical nanoparticles.},

keywords = {},

pubstate = {forthcoming},

tppubtype = {article}

}

@article{Hou2022,

title = {P-type ohmic contacts of MBenes with MoS2 for nanodevices and logic circuits},

author = {Pengfei Hou, Jingyi Liu, Di Jin1, Yumiao Tian, Xiaochun Liu, Yu Xie, Fei Du, Yury Gogotsi, Aleksandra Vojvodic and, Xing Meng},

url = {https://iopscience.iop.org/article/10.1088/2053-1583/ac8c9f/meta},

doi = {10.1088/2053-1583/ac8c9f},

year  = {2022},

date = {2022-09-09},

urldate = {2022-09-09},

journal = {2D Materials},

volume = {9},

number = {4},

abstract = {Based on first-principles calculations and quantum transport simulations, we systematically investigate the possibility of using two-dimensional transition metal borides (MBenes) as electrodes for two-dimensional monolayer MoS2 via interfacial interactions, band bending, vertical Schottky barrier, tunneling probability, and lateral Schottky barrier. The weak interaction between the functionalized MBenes and MoS2 results in MoS2 retaining its original intrinsic properties while significantly reducing the Fermi level pinning effect; this, is perfectly consistent with the revised Schottky–Mott model after considering charge redistribution. Combined with band calculations and device local projection density of states, MoS2/TiBO, MoS2/TiBF, and MoS2/MoBO, either with the vertical hole Schottky barrier or the lateral hole Schottky barrier, are negative, forming p-type ohmic contacts. Our work provides theoretical guidance for constructing high-performance nanodevices and MoS2-based logic circuits for large-scale integrated circuits. We demonstrate the outstanding potential of MBenes as electrodes for nanodevices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{raman2022providing,

title = {Providing Atomistic Insights into the Dissolution of Rutile Oxides in Electrocatalytic Water Splitting},

author = {Abhinav S Raman and Aleksandra Vojvodic},

doi = {10.1021/acs.jpcc.1c08737},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {The Journal of Physical Chemistry C},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{raman2022providingb,

title = {Providing Atomistic Insights into the Dissolution of Rutile Oxides in Electrocatalytic Water Splitting},

author = {Abhinav S Raman and Aleksandra Vojvodic},

doi = {doi.org/10.1021/acs.jpcc.1c08737},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {126},

number = {2},

pages = {922--932},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The Effect of Fe Dopant Location in Co(Fe)OOHx Nanoparticles for the Oxygen Evolution Reaction},

author = {Zhaozong Sun and Anthony Curto and Jonathan Rodríguez-Fernández and Zegao Wang and Ayush Parikh and Jakob Fester and Mingdong Dong and Aleksandra Vojvodic and Jeppe Lauritsen},

doi = {10.1021/acsnano.1c07219},

year  = {2021},

date = {2021-10-22},

urldate = {2021-10-22},

journal = {ACS Nano},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chang2021insights,

title = {Insights into Proton Recombination in Ceramic Proton Conducting Electrodes},

author = {Jian Chang and Colin Lehman and John M Vohs and Raymond J Gorte and Aleksandra Vojvodic and Kunli Yang and Steven McIntosh},

doi = {10.1149/1945-7111/abf79e},

year  = {2021},

date = {2021-01-01},

journal = {Journal of The Electrochemical Society},

volume = {168},

number = {4},

pages = {044522},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lim20202h,

title = {2H-MoS2 on Mo2CT x MXene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution},

author = {Kang Rui Garrick Lim and Albertus D Handoko and Luke R Johnson and Xing Meng and Ming Lin and Gomathy Sandhya Subramanian and Babak Anasori and Yury Gogotsi and Aleksandra Vojvodic and Zhi Wei Seh},

doi = {10.1021/acsnano.0c08671},

year  = {2020},

date = {2020-11-13},

journal = {ACS nano},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{raman2020b,

title = {Modeling exsolution of Pt from ATiO3 perovskites (A=Ca/Sr/Ba) using first-principles methods},

author = {A. S. Raman and A. Vojvodic},

doi = {10.1021/acs.chemmater.0c03260},

year  = {2020},

date = {2020-11-10},

journal = {Chemistry of Materials},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zhang2020b,

title = {Role of Undercoordinated Sites for the Catalysis in Confined Spaces Formed by Two-Dimensional Material Overlayers },

author = {L. Zhang, M. L. Ng and A. Vojvodic},

doi = {10.1021/acs.jpclett.0c02652},

year  = {2020},

date = {2020-10-26},

journal = {The Journal of Physical Chemistry Letters},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bullock2020using,

title = {Using nature’s blueprint to expand catalysis with Earth-abundant metals},

author = {Morris R Bullock and Jingguang G Chen and Laura Gagliardi and Paul J Chirik and Omar K Farha and Christopher H Hendon and Christopher W Jones and John A Keith and Jerzy Klosin and Shelley D Minteer and others},

doi = {10.1126/science.abc3183},

year  = {2020},

date = {2020-08-14},

journal = {Science},

volume = {369},

number = {6505},

publisher = {American Association for the Advancement of Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{proppe2020bioinspiration,

title = {Bioinspiration in light harvesting and catalysis},

author = {Andrew H Proppe and Yuguang C Li and Alán Aspuru-Guzik and Curtis P Berlinguette and Christopher J Chang and Richard Cogdell and Abigail G Doyle and Johannes Flick and Nathaniel M Gabor and Rienk van Grondelle and others},

doi = {10.1038/s41578-020-0222-0},

year  = {2020},

date = {2020-08-07},

journal = {Nature Reviews Materials},

pages = {1--19},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zhang2020reviving,

title = {Reviving Inert Oxides for Electrochemical Water Splitting by Subsurface Engineering},

author = {Liang Zhang and Abhinav S. Raman and Aleksandra Vojvodic},

doi = {10.1021/acs.chemmater.0c00763},

year  = {2020},

date = {2020-05-20},

journal = {Chemistry of Materials},

volume = {32},

number = {13},

pages = {5569–5578},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{raman2020surface,

title = {Surface stability of perovskite oxides under OER operating conditions: A first principles approach},

author = {Abhinav S Raman and Roshan Patel and Aleksandra Vojvodic},

doi = { 10.1039/C9FD00146H },

year  = {2020},

date = {2020-01-01},

journal = {Faraday Discussions},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{jin2020computational,

title = {Computational Screening of 2D Ordered Double Transition Metal Carbides (MXenes) as Electrocatalysts for Hydrogen Evolution Reaction},

author = {Di Jin and Luke R Johnson and Abhinav S. Raman and Xing Ming and Yu Gao and Fei Du and Yingjin Wei and Gang Chen and Aleksandra Vojvodic and Yury Gogotsi and others},

doi = {10.1021/acs.jpcc.0c01460},

year  = {2020},

date = {2020-01-01},

journal = {The Journal of Physical Chemistry C},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lim20202hb,

title = {2h-Mos2 on Mo2ct X Mxene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution},

author = {Kang Rui Garrick Lim and Albertus D Handoko and Luke R Johnson and Xing Meng and Ming Lin and Gomathy Sandhya Subramanian and Babak Anasori and Yury Gogotsi and Aleksandra Vojvodic and Zhi Wei Seh},

year  = {2020},

date = {2020-01-01},

journal = {ACS nano},

volume = {14},

number = {11},

pages = {16140--16155},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{johnson2019mxene,

title = {MXene Materials for the Electrochemical Nitrogen Reduction—Functionalized or Not?},

author = {Luke R Johnson and Sudiksha Sridhar and Liang Zhang and Kurt D Fredrickson and Abhinav S Raman and Joonbaek Jang and Connor Leach and Ashwin Padmanabhan and Christopher C Price and Nathan C Frey and others},

doi = {10.1021/acscatal.9b01925},

year  = {2020},

date = {2020-00-00},

journal = {ACS Catalysis},

volume = {10},

number = {1},

pages = {253--264},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{curtofedoping,

title = {Anisotropic iron-doping patterns in two-dimensional cobalt oxide nanoislands on Au(111)},

author = {Anthony Curto, Zhaozong Sun, Jonathan Rodríguez-Fernández, Liang Zhang, Ayush Parikh, Ting Tan, Jeppe V. Lauritsen, Aleksandra Vojvodic},

doi = {10.1007/s12274-019-2474-9},

year  = {2019},

date = {2019-08-01},

journal = {Nano Research},

volume = {12},

pages = {2364–2372},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1063/1.5052336,

title = {Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)},

author = {Jonathan Rodriguez-Fernãndez and Zhaozong Sun and Liang Zhang and Ting Tan and Anthony Curto and Jakob Fester and Aleksandra Vojvodic and Jeppe V Lauritsen},

url = {https://doi.org/10.1063/1.5052336},

doi = {10.1063/1.5052336},

year  = {2019},

date = {2019-01-25},

journal = {The Journal of Chemical Physics},

volume = {150},

number = {4},

pages = {041731},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{cheng2019enhancing,

title = {Enhancing Oxygen Exchange Activity by Tailoring Perovskite Surfaces},

author = {Yuan Cheng and Abhinav S Raman and Julian M Paige and Liang Zhang and Danyi Sun and Mavis U Chen and Aleksandra Vojvodic and Raymond J Gorte and John M Vohs},

doi = {10.1021/acs.jpclett.9b01235},

year  = {2019},

date = {2019-01-01},

journal = {The journal of physical chemistry letters},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{augustyn2018toward,

title = {Toward an atomistic understanding of solid-state electrochemical interfaces for energy storage},

author = {Veronica Augustyn and Matthew T McDowell and Aleksandra Vojvodic},

doi = {10.1016/j.joule.2018.10.014},

year  = {2018},

date = {2018-11-01},

journal = {Joule},

volume = {2},

number = {11},

pages = {2189--2193},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{akbashev2018activation,

title = {Activation of ultrathin SrTiO 3 with subsurface SrRuO 3 for the oxygen evolution reaction},

author = {AR Akbashev and L Zhang and JT Mefford and J Park and B Butz and H Luftman and WC Chueh and A Vojvodic},

doi = {10.1039/C8EE00210J},

year  = {2018},

date = {2018-04-10},

journal = {Energy & Environmental Science},

volume = {11},

pages = {1762-1769},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{singh2018computational,

title = {Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis},

author = {Aayush R Singh and Joseph H Montoya and Brian A Rohr and Charlie Tsai and Aleksandra Vojvodic and Jens K Nørskov},

doi = {10.1021/acscatal.8b00106},

year  = {2018},

date = {2018-03-30},

journal = {ACS Catalysis},

volume = {8},

number = {5},

pages = {4017--4024},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{montoya2018trends,

title = {Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides},

author = {Joseph H Montoya and Andrew D Doyle and Jens K Nørskov and Aleksandra Vojvodic},

doi = {10.1039/C7CP06539F},

year  = {2018},

date = {2018-01-19},

journal = {Physical Chemistry Chemical Physics},

volume = {20},

number = {5},

pages = {3813--3818},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{handoko2017tuning,

title = {Tuning the Basal Plane Functionalization of Two-Dimensional Metal Carbides (MXenes) To Control Hydrogen Evolution Activity},

author = {Albertus D Handoko and Kurt D Fredrickson and Babak Anasori and Kurt W Convey and Luke R Johnson and Yury Gogotsi and Aleksandra Vojvodic and Zhi Wei Seh},

doi = {10.1021/acsaem.7b00054},

year  = {2017},

date = {2017-12-20},

journal = {ACS Applied Energy Materials},

volume = {1},

number = {1},

pages = {173--180},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{fester2017comparative,

title = {Comparative analysis of cobalt oxide nanoisland stability and edge structures on three related noble metal surfaces: Au (111), Pt (111) and Ag (111)},

author = {Jakob Fester and Michal Bajdich and Alex S Walton and Zhaozong Sun and Philipp N Plessow and Aleksandra Vojvodic and Jeppe V Lauritsen},

doi = {10.1007/s11244-016-0708-6},

year  = {2017},

date = {2017-09-02},

journal = {Topics in Catalysis},

volume = {60},

number = {6-7},

pages = {503--512},

publisher = {Springer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doyle2017theoretical,

title = {Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides},

author = {Andrew D Doyle and Michal Bajdich and Aleksandra Vojvodic},

doi = {10.1007/s10562-017-2010-z},

year  = {2017},

date = {2017-06-01},

journal = {Catalysis Letters},

volume = {147},

number = {6},

pages = {1533--1539},

publisher = {Springer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{gopal2017equilibrium,

title = {Equilibrium oxygen storage capacity of ultrathin CeO 2-δ depends non-monotonically on large biaxial strain},

author = {Chirranjeevi Balaji Gopal and Max García-Melchor and Sang Chul Lee and Yezhou Shi and Andrey Shavorskiy and Matteo Monti and Zixuan Guan and Robert Sinclair and Hendrik Bluhm and Aleksandra Vojvodic and others},

doi = {10.1038/ncomms15360},

year  = {2017},

date = {2017-05-18},

journal = {Nature communications},

volume = {8},

pages = {15360},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{fester2017edge,

title = {Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands},

author = {J Fester and M García-Melchor and AS Walton and Michal Bajdich and Zheshen Li and L Lammich and Aleksandra Vojvodic and JV Lauritsen},

doi = {10.1038/ncomms14169},

year  = {2017},

date = {2017-01-30},

journal = {Nature communications},

volume = {8},

pages = {14169},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{montoya2017materials,

title = {Materials for solar fuels and chemicals},

author = {Joseph H Montoya and Linsey C Seitz and Pongkarn Chakthranont and Aleksandra Vojvodic and Thomas F Jaramillo and Jens K Nørskov},

doi = {10.1038/nmat4778},

year  = {2016},

date = {2016-12-20},

journal = {Nature materials},

volume = {16},

number = {1},

pages = {70},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{fredrickson2016effects,

title = {Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes},

author = {Kurt D Fredrickson and Babak Anasori and Zhi Wei Seh and Yury Gogotsi and Aleksandra Vojvodic},

doi = {/10.1021/acs.jpcc.6b09109},

year  = {2016},

date = {2016-12-09},

journal = {The Journal of Physical Chemistry C},

volume = {120},

number = {50},

pages = {28432--28440},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{siahrostami2016two,

title = {Two-dimensional materials as catalysts for energy conversion},

author = {Samira Siahrostami and Charlie Tsai and Mohammadreza Karamad and Ralph Koitz and Max García-Melchor and Michal Bajdich and Aleksandra Vojvodic and Frank Abild-Pedersen and Jens K Nørskov and Felix Studt},

doi = {0.1007/s10562-016-1837-z},

year  = {2016},

date = {2016-10-01},

journal = {Catalysis Letters},

volume = {146},

number = {10},

pages = {1917--1921},

publisher = {Springer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zhao2016water,

title = {Water dissociative adsorption on NiO (111): energetics and structure of the hydroxylated surface},

author = {Wei Zhao and Michal Bajdich and Spencer Carey and Aleksandra Vojvodic and Jens K Nørskov and Charles T Campbell},

doi = {10.1021/acscatal.6b01997},

year  = {2016},

date = {2016-09-19},

journal = {ACS Catalysis},

volume = {6},

number = {11},

pages = {7377--7384},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{seitz2016highlyb,

title = {A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction},

author = {Linsey C Seitz and Colin F Dickens and Kazunori Nishio and Yasuyuki Hikita and Joseph Montoya and Andrew Doyle and Charlotte Kirk and Aleksandra Vojvodic and Harold Y Hwang and Jens K Norskov and others},

doi = {10.1126/science.aaf5050},

year  = {2016},

date = {2016-09-02},

journal = {Science},

volume = {353},

number = {6303},

pages = {1011--1014},

publisher = {American Association for the Advancement of Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{seh2016two,

title = {Two-dimensional molybdenum carbide (MXene) as an efficient electrocatalyst for hydrogen evolution},

author = {Zhi Wei Seh and Kurt D Fredrickson and Babak Anasori and Jakob Kibsgaard and Alaina L Strickler and Maria R Lukatskaya and Yury Gogotsi and Thomas F Jaramillo and Aleksandra Vojvodic},

doi = {10.1021/acsenergylett.6b00247},

year  = {2016},

date = {2016-08-09},

journal = {ACS Energy Letters},

volume = {1},

number = {3},

pages = {589--594},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{plessow2016trends,

title = {Trends in the thermodynamic stability of ultrathin supported oxide films},

author = {Philipp N Plessow and Michal Bajdich and Joshua Greene and Aleksandra Vojvodic and Frank Abild-Pedersen},

doi = {10.1021/acs.jpcc.6b01404},

year  = {2016},

date = {2016-05-05},

journal = {The Journal of Physical Chemistry C},

volume = {120},

number = {19},

pages = {10351--10360},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{garcia2016computationally,

title = {Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation},

author = {Max García-Melchor and Laia Vilella and N{'u}ria López and Aleksandra Vojvodic},

doi = {10.1002/cctc.201600007},

year  = {2016},

date = {2016-04-29},

journal = {ChemCatChem},

volume = {8},

number = {10},

pages = {1792--1798},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ng2016gold,

title = {Gold-supported cerium-doped NiO x catalysts for water oxidation},

author = {Jia Wei Desmond Ng and Max García-Melchor and Michal Bajdich and Pongkarn Chakthranont and Charlotte Kirk and Aleksandra Vojvodic and Thomas F Jaramillo},

doi = {10.1038/nenergy.2016.53},

year  = {2016},

date = {2016-04-29},

journal = {Nature Energy},

volume = {1},

number = {5},

pages = {16053},

publisher = {Nature Publishing Group},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zhang2016homogeneouslyb,

title = {Homogeneously dispersed multimetal oxygen-evolving catalysts},

author = {Bo Zhang and Xueli Zheng and Oleksandr Voznyy and Riccardo Comin and Michal Bajdich and Max García-Melchor and Lili Han and Jixian Xu and Min Liu and Lirong Zheng and others},

doi = {doi.org/10.1126/science.aaf1525},

year  = {2016},

date = {2016-04-15},

journal = {Science},

volume = {352},

number = {6283},

pages = {333--337},

publisher = {American Association for the Advancement of Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{medford2015sabatier,

title = {From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis},

author = {Andrew J Medford and Aleksandra Vojvodic and Jens S Hummelshøj and Johannes Voss and Frank Abild-Pedersen and Felix Studt and Thomas Bligaard and Anders Nilsson and Jens K Nørskov},

doi = {10.1016/j.jcat.2014.12.033},

year  = {2015},

date = {2015-08-01},

journal = {Journal of Catalysis},

volume = {328},

pages = {36--42},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{santos2015screened,

title = {Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides},

author = {Elton JG Santos and Jens K Nørskov and A Vojvodic},

doi = {10.1021/acs.jpcc.5b04053},

year  = {2015},

date = {2015-07-29},

journal = {The Journal of Physical Chemistry C},

volume = {119},

number = {31},

pages = {17662--17666},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{zhou2015enhancing,

title = {Enhancing catalytic CO oxidation over Co3O4 nanowires by substituting Co2+ with Cu2+},

author = {Minjie Zhou and Lili Cai and Michal Bajdich and Max García-Melchor and Hong Li and Jiajun He and Jennifer Wilcox and Weidong Wu and Aleksandra Vojvodic and Xiaolin Zheng},

doi = {10.1021/acscatal.5b00488},

year  = {2015},

date = {2015-06-22},

journal = {ACS Catalysis},

volume = {5},

number = {8},

pages = {4485--4491},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{montoya2015challenge,

title = {The challenge of electrochemical ammonia synthesis: A new perspective on the role of nitrogen scaling relations},

author = {Joseph H Montoya and Charlie Tsai and Aleksandra Vojvodic and Jens K Nørskov},

doi = {10.1002/cssc.201500322},

year  = {2015},

date = {2015-06-10},

journal = {ChemSusChem},

volume = {8},

number = {13},

pages = {2180--2186},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2015new,

title = {New design paradigm for heterogeneous catalysts},

author = {Aleksandra Vojvodic and Jens K Nørskov},

doi = {10.1093/nsr/nwv023},

year  = {2015},

date = {2015-04-30},

journal = {National Science Review},

volume = {2},

number = {2},

pages = {140--143},

publisher = {Oxford University Press},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pandey2015two,

title = {Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: a computational screening approach},

author = {Mohnish Pandey and Aleksandra Vojvodic and Kristian S Thygesen and Karsten W Jacobsen},

doi = {10.1021/acs.jpclett.5b00353},

year  = {2015},

date = {2015-04-10},

journal = {The journal of physical chemistry letters},

volume = {6},

number = {9},

pages = {1577--1585},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bajdich2015surface,

title = {Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules},

author = {Michal Bajdich and Jens K Nørskov and Aleksandra Vojvodic},

doi = {doi.org/10.1103/PhysRevB.91.155401},

year  = {2015},

date = {2015-04-01},

journal = {Physical Review B},

volume = {91},

number = {15},

pages = {155401},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{walton2015interface,

title = {Interface controlled oxidation states in layered cobalt oxide nanoislands on gold},

author = {Alex S Walton and Jakob Fester and Michal Bajdich and Mohammad A Arman and Jacek Osiecki and Jan Knudsen and Aleksandra Vojvodic and Jeppe V Lauritsen},

doi = {10.1021/acsnano.5b00158},

year  = {2015},

date = {2015-02-18},

journal = {Acs Nano},

volume = {9},

number = {3},

pages = {2445--2453},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doyle2015improving,

title = {Improving oxygen electrochemistry through nanoscopic confinement},

author = {Andrew D Doyle and Joseph H Montoya and Aleksandra Vojvodic},

doi = {10.1002/cctc.201402864},

year  = {2015},

date = {2015-01-30},

journal = {ChemCatChem},

volume = {7},

number = {5},

pages = {738--742},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{siahrostami2014influence,

title = {Influence of adsorbed water on the oxygen evolution reaction on oxides},

author = {Samira Siahrostami and Aleksandra Vojvodic},

doi = {10.1021/jp508932x},

year  = {2014},

date = {2014-12-17},

journal = {The Journal of Physical Chemistry C},

volume = {119},

number = {2},

pages = {1032--1037},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{montoya2015theoretical,

title = {Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting},

author = {Joseph H Montoya and Monica Garcia-Mota and Jens K Nørskov and Aleksandra Vojvodic},

doi = {10.1039/C4CP05259E},

year  = {2014},

date = {2014-11-27},

journal = {Physical Chemistry Chemical Physics},

volume = {17},

number = {4},

pages = {2634--2640},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{voss2014inherent,

title = {Inherent enhancement of electronic emission from hexaboride heterostructure},

author = {Johannes Voss and Aleksandra Vojvodic and Sharon H Chou and Roger T Howe and Frank Abild-Pedersen},

doi = {10.1103/PhysRevApplied.2.024004},

year  = {2014},

date = {2014-08-06},

journal = {Physical Review Applied},

volume = {2},

number = {2},

pages = {024004},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{medford2014assessing,

title = {Assessing the reliability of calculated catalytic ammonia synthesis rates},

author = {Andrew J Medford and Jess Wellendorff and Aleksandra Vojvodic and Felix Studt and Frank Abild-Pedersen and Karsten W Jacobsen and Thomas Bligaard and Jens K Nørskov},

doi = {10.1126/science.1253486},

year  = {2014},

date = {2014-07-11},

journal = {Science},

volume = {345},

number = {6193},

pages = {197--200},

publisher = {American Association for the Advancement of Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chou2014dft,

title = {DFT study of atomically-modified alkali-earth metal oxide films on tungsten},

author = {Sharon H Chou and Johannes Voss and Aleksandra Vojvodic and Roger T Howe and Frank Abild-Pedersen},

doi = {10.1021/jp4120578},

year  = {2014},

date = {2014-05-08},

journal = {The Journal of Physical Chemistry C},

volume = {118},

number = {21},

pages = {11303--11309},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2014exploring,

title = {Exploring the limits: A low-pressure, low-temperature Haber--Bosch process},

author = {Aleksandra Vojvodic and Andrew James Medford and Felix Studt and Frank Abild-Pedersen and Tuhin Suvra Khan and T Bligaard and JK Nørskov},

doi = {10.1016/j.cplett.2014.03.003},

year  = {2014},

date = {2014-04-08},

journal = {Chemical Physics Letters},

volume = {598},

pages = {108--112},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{xin2014effects,

title = {Effects of d-band shape on the surface reactivity of transition-metal alloys},

author = {Hongliang Xin and Aleksandra Vojvodic and Johannes Voss and Jens K Nørskov and Frank Abild-Pedersen},

doi = {10.1103/PhysRevB.89.115114},

year  = {2014},

date = {2014-03-13},

journal = {Physical Review B},

volume = {89},

number = {11},

pages = {115114},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2014electronic,

title = {Electronic structure effects in transition metal surface chemistry},

author = {A Vojvodic and JK Nørskov and F Abild-Pedersen},

doi = {10.1007/s11244-013-0159-2},

year  = {2014},

date = {2014-02-01},

journal = {Topics in Catalysis},

volume = {57},

number = {1-4},

pages = {25--32},

publisher = {Springer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bajdich2013theoreticalb,

title = {Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water},

author = {Michal Bajdich and Mónica García-Mota and Aleksandra Vojvodic and Jens K Nørskov and Alexis T Bell},

doi = {10.1021/ja405997s},

year  = {2013},

date = {2013-08-14},

journal = {Journal of the American chemical Society},

volume = {135},

number = {36},

pages = {13521--13530},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{oberg2013stability,

title = {Stability of Pt-modified Cu (111) in the presence of oxygen and its implication on the overall electronic structure},

author = {Henrik Öberg and Toyli Anniyev and Aleksandra Vojvodic and Sarp Kaya and Hirohito Ogasawara and Daniel Friebel and Daniel J Miller and Dennis Nordlund and Uwe Bergmann and Mathias P Ljungberg and others},

doi = {10.1021/jp400486r},

year  = {2013},

date = {2013-07-18},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {32},

pages = {16371--16380},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{voss2013thermionic,

title = {Thermionic current densities from first principles},

author = {Johannes Voss and Aleksandra Vojvodic and Sharon H Chou and Roger T Howe and Igor Bargatin and Frank Abild-Pedersen},

doi = {10.1063/1.4805002},

year  = {2013},

date = {2013-05-22},

journal = {The Journal of chemical physics},

volume = {138},

number = {20},

pages = {204701},

publisher = {AIP},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vines2013bronsted,

title = {Brønsted--Evans--Polanyi relationship for transition metal carbide and transition metal oxide surfaces},

author = {Francesc Viñes and Aleksandra Vojvodic and Frank Abild-Pedersen and Francesc Illas},

doi = {10.1021/jp312671z},

year  = {2013},

date = {2013-02-06},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {8},

pages = {4168--4171},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{garcia2012electronic,

title = {Electronic origin of the surface reactivity of transition-metal-doped TiO2 (110)},

author = {Mónica García-Mota and Aleksandra Vojvodic and Frank Abild-Pedersen and Jens K Nørskov},

doi = {10.1021/jp310667r},

year  = {2012},

date = {2012-12-11},

journal = {The Journal of Physical Chemistry C},

volume = {117},

number = {1},

pages = {460--465},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chou2012orbital,

title = {An orbital-overlap model for minimal work functions of cesiated metal surfaces},

author = {Sharon H Chou and Johannes Voss and Igor Bargatin and Aleksandra Vojvodic and Roger T Howe and Frank Abild-Pedersen},

doi = {10.1088/0953-8984/24/44/445007},

year  = {2012},

date = {2012-09-28},

journal = {Journal of Physics: Condensed Matter},

volume = {24},

number = {44},

pages = {445007},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{garcia2012importance,

title = {Importance of correlation in determining electrocatalytic oxygen evolution activity on cobalt oxides},

author = {Mónica García-Mota and Michal Bajdich and Venkatasubramanian Viswanathan and Aleksandra Vojvodic and Alexis T Bell and Jens K Nørskov},

doi = {10.1021/jp306303y},

year  = {2012},

date = {2012-09-10},

journal = {The Journal of Physical Chemistry C},

volume = {116},

number = {39},

pages = {21077--21082},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{medford2012elementary,

title = {Elementary steps of syngas reactions on Mo2C (0 0 1): Adsorption thermochemistry and bond dissociation},

author = {Andrew J Medford and Aleksandra Vojvodic and Felix Studt and Frank Abild-Pedersen and Jens K Nørskov},

doi = {10.1016/j.jcat.2012.03.007},

year  = {2012},

date = {2012-06-01},

journal = {Journal of catalysis},

volume = {290},

pages = {108--117},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2012steam,

title = {Steam reforming on transition-metal carbides from density-functional theory},

author = {Aleksandra Vojvodic},

doi = {10.1007/s10562-012-0820-6},

year  = {2012},

date = {2012-04-21},

journal = {Catalysis letters},

volume = {142},

number = {6},

pages = {728--735},

publisher = {Springer},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2011optimizing,

title = {Optimizing perovskites for the water-splitting reaction},

author = {Aleksandra Vojvodic and Jens K Nørskov},

doi = {10.1126/science.1215081},

year  = {2011},

date = {2011-12-09},

journal = {Science},

volume = {334},

number = {6061},

pages = {1355--1356},

publisher = {American Association for the Advancement of Science},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{valdes2012solar,

title = {Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory},

author = {Alvaro Valdes and Jeremie Brillet and Michael Grätzel and Hildur Gudmundsdottir and Heine A Hansen and Hannes Jonsson and Peter Klüpfel and Geert-Jan Kroes and Florian Le Formal and Isabela C Man and others},

doi = {10.1039/c1cp23212f},

year  = {2011},

date = {2011-11-14},

journal = {Physical Chemistry Chemical Physics},

volume = {14},

number = {1},

pages = {49--70},

publisher = {Royal Society of Chemistry},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{garcia2011tailoring,

title = {Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2 (110) by Transition-Metal Substitution},

author = {Mónica García-Mota and Aleksandra Vojvodic and Horia Metiu and Isabela C Man and Hai-Yan Su and Jan Rossmeisl and Jens K Nørskov},

doi = {10.1002/cctc.201100160},

year  = {2011},

date = {2011-08-25},

journal = {ChemCatChem},

volume = {3},

number = {10},

pages = {1607--1611},

publisher = {Wiley Online Library},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2011behavior,

title = {On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides},

author = {Aleksandra Vojvodic and F Calle-Vallejo and Wei Guo and Shengguang Wang and Anja Toftelund and Felix Studt and Jose Ignacio Martinez and Juan Shen and Isabela Costinela Man and Jan Rossmeisl and T. Bligaard and J. K. No{}rskov},

doi = {10.1063/1.3602323},

year  = {2011},

date = {2011-06-28},

journal = {The Journal of chemical physics},

volume = {134},

number = {24},

pages = {244509},

publisher = {AIP},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2010atomic,

title = {Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors},

author = {Aleksandra Vojvodic and Carlo Ruberto and Bengt I Lundqvist},

doi = {10.1088/0953-8984/22/37/375504},

year  = {2010},

date = {2010-08-31},

journal = {Journal of Physics: Condensed Matter},

volume = {22},

number = {37},

pages = {375504},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2010trends,

title = {Trends in bulk electron-structural features of rocksalt early transition-metal carbides},

author = {Aleksandra Vojvodic and Carlo Ruberto},

doi = {10.1088/0953-8984/22/37/375501},

year  = {2010},

date = {2010-08-25},

journal = {Journal of Physics: Condensed Matter},

volume = {22},

number = {37},

pages = {375501},

publisher = {IOP Publishing doi=10.1088/0953-8984/22/37/375501},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{chakarova2010binding,

title = {Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory},

author = {Svetla D Chakarova-Käck and Aleksandra Vojvodic and Jesper Kleis and Per Hyldgaard and Elsebeth Schröder},

doi = {10.1088/1367-2630/12/1/013017},

year  = {2010},

date = {2010-01-19},

journal = {New Journal of Physics},

volume = {12},

number = {1},

pages = {013017},

publisher = {IOP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2009magnetic,

title = {Magnetic edge states in MoS 2 characterized using density-functional theory},

author = {Aleksandra Vojvodic and Berit Hinnemann and Jens K Nørskov},

doi = {10.1103/PhysRevB.80.125416},

year  = {2009},

date = {2009-10-18},

journal = {Physical Review B},

volume = {80},

number = {12},

pages = {125416},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2009electronicb,

title = {From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides},

author = {Aleksandra Vojvodic and Anders Hellman and Carlo Ruberto and Bengt I Lundqvist},

doi = {10.1103/PhysRevLett.103.146103},

year  = {2009},

date = {2009-10-02},

journal = {Physical review letters},

volume = {103},

number = {14},

pages = {146103},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{hummelshoj2009density,

title = {Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project},

author = {Jens Strabo Hummelshøj and DD Landis and Johannes Voss and Tao Jiang and Adem Tekin and N Bork and M Du{ł}ak and Jens Jørgen Mortensen and L Adamska and J Andersin and others},

doi = {10.1063/1.3148892},

year  = {2009},

date = {2009-07-01},

journal = {The Journal of chemical physics},

volume = {131},

number = {1},

pages = {014101},

publisher = {AIP},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{canovic2007tem,

title = {TEM and DFT investigation of CVD TiN/ϰ--Al2O3 multilayer coatings},

author = {Sead Canovic and Sakari Ruppi and Jochen Rohrer and Aleksandra Vojvodic and Carlo Ruberto and Per Hyldgaard and Mats Halvarsson},

doi = {10.1016/j.surfcoat.2007.06.022},

year  = {2007},

date = {2007-12-05},

journal = {Surface and Coatings Technology},

volume = {202},

number = {3},

pages = {522--531},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ruberto2007natureb,

title = {Nature of versatile chemisorption on TiC (111) and TiN (111) surfaces},

author = {Carlo Ruberto and Aleksandra Vojvodic and Bengt I Lundqvist},

doi = {10.1016/j.ssc.2006.08.054},

year  = {2007},

date = {2007-01-01},

journal = {Solid state communications},

volume = {141},

number = {1},

pages = {48--52},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2006trends,

title = {Trends in atomic adsorption on titanium carbide and nitride},

author = {Aleksandra Vojvodic and Carlo Ruberto and Bengt I Lundqvist},

doi = {10.1016/j.susc.2006.01.067},

year  = {2006},

date = {2006-09-15},

journal = {Surface science},

volume = {600},

number = {18},

pages = {3619--3623},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ruberto2006nature,

title = {Nature of chemisorption on titanium carbide and nitride},

author = {Carlo Ruberto and Aleksandra Vojvodic and Bengt I Lundqvist},

doi = {10.1016/j.susc.2005.11.054},

year  = {2006},

date = {2006-01-15},

journal = {Surface science},

volume = {600},

number = {8},

pages = {1612--1618},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vojvodic2005zener,

title = {Zener tunneling between Wannier--Stark levels in GaAs/AlGaAs superlattices},

author = {A Vojvodic and Anders Blom and Zhongshui Ma and Y Shimada and K Hirakawa and Koung-An Chao},

doi = {10.1016/j.ssc.2005.09.032},

year  = {2005},

date = {2005-01-01},

journal = {Solid state communications},

volume = {136},

number = {11-12},

pages = {580--584},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}