Jian Chang, Colin Lehman, John M Vohs, Raymond J Gorte, Aleksandra Vojvodic, Kunli Yang, Steven McIntosh

Insights into Proton Recombination in Ceramic Proton Conducting Electrodes

Journal of The Electrochemical Society, 168 (4), pp. 044522, 2021.



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

2H-MoS2 on Mo2CT x MXene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution

ACS nano, 2020.


A. S. Raman, A. Vojvodic

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

Chemistry of Materials, 2020.


L. Zhang, M. L. Ng, A. Vojvodic

Role of Undercoordinated Sites for the Catalysis in Confined Spaces Formed by Two-Dimensional Material Overlayers

The Journal of Physical Chemistry Letters, 2020.


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

Using nature’s blueprint to expand catalysis with Earth-abundant metals

Science, 369 (6505), 2020.


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

Bioinspiration in light harvesting and catalysis

Nature Reviews Materials, pp. 1–19, 2020.


Liang Zhang, Abhinav S. Raman, Aleksandra Vojvodic

Reviving Inert Oxides for Electrochemical Water Splitting by Subsurface Engineering

Chemistry of Materials, 32 (13), pp. 5569–5578, 2020.


Abhinav S Raman, Roshan Patel, Aleksandra Vojvodic

Surface stability of perovskite oxides under OER operating conditions: A first principles approach

Faraday Discussions, 2020.


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

Computational Screening of 2D Ordered Double Transition Metal Carbides (MXenes) as Electrocatalysts for Hydrogen Evolution Reaction

The Journal of Physical Chemistry C, 2020.


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

MXene Materials for the Electrochemical Nitrogen Reduction—Functionalized or Not?

ACS Catalysis, 10 (1), pp. 253–264, 2020.



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

Anisotropic iron-doping patterns in two-dimensional cobalt oxide nanoislands on Au(111)

Nano Research, 12 , pp. 2364–2372, 2019.


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

Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)

The Journal of Chemical Physics, 150 (4), pp. 041731, 2019.


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

Enhancing Oxygen Exchange Activity by Tailoring Perovskite Surfaces

The journal of physical chemistry letters, 2019.


Luke R Johnson, Aleksandra Vojvodic

Chemistry and Catalysis of MXenes

2D Metal Carbides and Nitrides (MXenes), Chapter Chemistry and Catalysis of MXenes, pp. 445–456, Springer, 2019.



Veronica Augustyn, Matthew T McDowell, Aleksandra Vojvodic

Toward an atomistic understanding of solid-state electrochemical interfaces for energy storage

Joule, 2 (11), pp. 2189–2193, 2018.


Abhinav S Raman, Aleksandra Vojvodic

Energy Trends in Adsorption at Surfaces

Chapter Energy Trends in Adsorption at Surfaces, pp. 1-20, Springer International Publishing, Handbook of Materials Modeling: Applications: Current and Emerging Materials, 2018.


AR Akbashev, L Zhang, JT Mefford, J Park, B Butz, H Luftman, WC Chueh, A Vojvodic

Activation of ultrathin SrTiO 3 with subsurface SrRuO 3 for the oxygen evolution reaction

Energy & Environmental Science, 11 , pp. 1762-1769, 2018.


Aayush R Singh, Joseph H Montoya, Brian A Rohr, Charlie Tsai, Aleksandra Vojvodic, Jens K Nørskov

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

ACS Catalysis, 8 (5), pp. 4017–4024, 2018.


Joseph H Montoya, Andrew D Doyle, Jens K Nørskov, Aleksandra Vojvodic

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides

Physical Chemistry Chemical Physics, 20 (5), pp. 3813–3818, 2018.



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

Tuning the Basal Plane Functionalization of Two-Dimensional Metal Carbides (MXenes) To Control Hydrogen Evolution Activity

ACS Applied Energy Materials, 1 (1), pp. 173–180, 2017.


Jakob Fester, Michal Bajdich, Alex S Walton, Zhaozong Sun, Philipp N Plessow, Aleksandra Vojvodic, Jeppe V Lauritsen

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

Topics in Catalysis, 60 (6-7), pp. 503–512, 2017.


Andrew D Doyle, Michal Bajdich, Aleksandra Vojvodic

Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides

Catalysis Letters, 147 (6), pp. 1533–1539, 2017.


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

Equilibrium oxygen storage capacity of ultrathin CeO 2-δ depends non-monotonically on large biaxial strain

Nature communications, 8 , pp. 15360, 2017.


J Fester, M García-Melchor, AS Walton, Michal Bajdich, Zheshen Li, L Lammich, Aleksandra Vojvodic, JV Lauritsen

Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands

Nature communications, 8 , pp. 14169, 2017.



Joseph H Montoya, Linsey C Seitz, Pongkarn Chakthranont, Aleksandra Vojvodic, Thomas F Jaramillo, Jens K Nørskov

Materials for solar fuels and chemicals

Nature materials, 16 (1), pp. 70, 2016.


Kurt D Fredrickson, Babak Anasori, Zhi Wei Seh, Yury Gogotsi, Aleksandra Vojvodic

Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes

The Journal of Physical Chemistry C, 120 (50), pp. 28432–28440, 2016.


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

Two-dimensional materials as catalysts for energy conversion

Catalysis Letters, 146 (10), pp. 1917–1921, 2016.


Wei Zhao, Michal Bajdich, Spencer Carey, Aleksandra Vojvodic, Jens K Nørskov, Charles T Campbell

Water dissociative adsorption on NiO (111): energetics and structure of the hydroxylated surface

ACS Catalysis, 6 (11), pp. 7377–7384, 2016.


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

A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction

Science, 353 (6303), pp. 1011–1014, 2016.


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

Two-dimensional molybdenum carbide (MXene) as an efficient electrocatalyst for hydrogen evolution

ACS Energy Letters, 1 (3), pp. 589–594, 2016.


Philipp N Plessow, Michal Bajdich, Joshua Greene, Aleksandra Vojvodic, Frank Abild-Pedersen

Trends in the thermodynamic stability of ultrathin supported oxide films

The Journal of Physical Chemistry C, 120 (19), pp. 10351–10360, 2016.


Max García-Melchor, Laia Vilella, N'uria López, Aleksandra Vojvodic

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

ChemCatChem, 8 (10), pp. 1792–1798, 2016.


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

Gold-supported cerium-doped NiO x catalysts for water oxidation

Nature Energy, 1 (5), pp. 16053, 2016.


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

Homogeneously dispersed multimetal oxygen-evolving catalysts

Science, 352 (6283), pp. 333–337, 2016.



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

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of Catalysis, 328 , pp. 36–42, 2015.


Elton JG Santos, Jens K Nørskov, A Vojvodic

Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides

The Journal of Physical Chemistry C, 119 (31), pp. 17662–17666, 2015.


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

Enhancing catalytic CO oxidation over Co3O4 nanowires by substituting Co2+ with Cu2+

ACS Catalysis, 5 (8), pp. 4485–4491, 2015.


Joseph H Montoya, Charlie Tsai, Aleksandra Vojvodic, Jens K Nørskov

The challenge of electrochemical ammonia synthesis: A new perspective on the role of nitrogen scaling relations

ChemSusChem, 8 (13), pp. 2180–2186, 2015.


Aleksandra Vojvodic, Jens K Nørskov

New design paradigm for heterogeneous catalysts

National Science Review, 2 (2), pp. 140–143, 2015.


Mohnish Pandey, Aleksandra Vojvodic, Kristian S Thygesen, Karsten W Jacobsen

Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: a computational screening approach

The journal of physical chemistry letters, 6 (9), pp. 1577–1585, 2015.


Michal Bajdich, Jens K Nørskov, Aleksandra Vojvodic

Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules

Physical Review B, 91 (15), pp. 155401, 2015.


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

Interface controlled oxidation states in layered cobalt oxide nanoislands on gold

Acs Nano, 9 (3), pp. 2445–2453, 2015.


Andrew D Doyle, Joseph H Montoya, Aleksandra Vojvodic

Improving oxygen electrochemistry through nanoscopic confinement

ChemCatChem, 7 (5), pp. 738–742, 2015.



Samira Siahrostami, Aleksandra Vojvodic

Influence of adsorbed water on the oxygen evolution reaction on oxides

The Journal of Physical Chemistry C, 119 (2), pp. 1032–1037, 2014.


Joseph H Montoya, Monica Garcia-Mota, Jens K Nørskov, Aleksandra Vojvodic

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

Physical Chemistry Chemical Physics, 17 (4), pp. 2634–2640, 2014.


Johannes Voss, Aleksandra Vojvodic, Sharon H Chou, Roger T Howe, Frank Abild-Pedersen

Inherent enhancement of electronic emission from hexaboride heterostructure

Physical Review Applied, 2 (2), pp. 024004, 2014.


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

Assessing the reliability of calculated catalytic ammonia synthesis rates

Science, 345 (6193), pp. 197–200, 2014.


Sharon H Chou, Johannes Voss, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen

DFT study of atomically-modified alkali-earth metal oxide films on tungsten

The Journal of Physical Chemistry C, 118 (21), pp. 11303–11309, 2014.


Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, T Bligaard, JK Nørskov

Exploring the limits: A low-pressure, low-temperature Haber--Bosch process

Chemical Physics Letters, 598 , pp. 108–112, 2014.


Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K Nørskov, Frank Abild-Pedersen

Effects of d-band shape on the surface reactivity of transition-metal alloys

Physical Review B, 89 (11), pp. 115114, 2014.


A Vojvodic, JK Nørskov, F Abild-Pedersen

Electronic structure effects in transition metal surface chemistry

Topics in Catalysis, 57 (1-4), pp. 25–32, 2014.



Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K Nørskov, Alexis T Bell

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water

Journal of the American chemical Society, 135 (36), pp. 13521–13530, 2013.


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

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

The Journal of Physical Chemistry C, 117 (32), pp. 16371–16380, 2013.


Johannes Voss, Aleksandra Vojvodic, Sharon H Chou, Roger T Howe, Igor Bargatin, Frank Abild-Pedersen

Thermionic current densities from first principles

The Journal of chemical physics, 138 (20), pp. 204701, 2013.


Francesc Viñes, Aleksandra Vojvodic, Frank Abild-Pedersen, Francesc Illas

Brønsted--Evans--Polanyi relationship for transition metal carbide and transition metal oxide surfaces

The Journal of Physical Chemistry C, 117 (8), pp. 4168–4171, 2013.



Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K Nørskov

Electronic origin of the surface reactivity of transition-metal-doped TiO2 (110)

The Journal of Physical Chemistry C, 117 (1), pp. 460–465, 2012.


Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen

An orbital-overlap model for minimal work functions of cesiated metal surfaces

Journal of Physics: Condensed Matter, 24 (44), pp. 445007, 2012.


Mónica García-Mota, Michal Bajdich, Venkatasubramanian Viswanathan, Aleksandra Vojvodic, Alexis T Bell, Jens K Nørskov

Importance of correlation in determining electrocatalytic oxygen evolution activity on cobalt oxides

The Journal of Physical Chemistry C, 116 (39), pp. 21077–21082, 2012.


Andrew J Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K Nørskov

Elementary steps of syngas reactions on Mo2C (0 0 1): Adsorption thermochemistry and bond dissociation

Journal of catalysis, 290 , pp. 108–117, 2012.


Aleksandra Vojvodic

Steam reforming on transition-metal carbides from density-functional theory

Catalysis letters, 142 (6), pp. 728–735, 2012.



Aleksandra Vojvodic, Jens K Nørskov

Optimizing perovskites for the water-splitting reaction

Science, 334 (6061), pp. 1355–1356, 2011.


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

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

Physical Chemistry Chemical Physics, 14 (1), pp. 49–70, 2011.


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

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2 (110) by Transition-Metal Substitution

ChemCatChem, 3 (10), pp. 1607–1611, 2011.


Aleksandra Vojvodic, F Calle-Vallejo, Wei Guo, Shengguang Wang, Anja Toftelund, Felix Studt, Jose Ignacio Martinez, Juan Shen, Isabela Costinela Man, Jan Rossmeisl, T. Bligaard, J. K. Norskov

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

The Journal of chemical physics, 134 (24), pp. 244509, 2011.



Aleksandra Vojvodic, Carlo Ruberto, Bengt I Lundqvist

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

Journal of Physics: Condensed Matter, 22 (37), pp. 375504, 2010.


Aleksandra Vojvodic, Carlo Ruberto

Trends in bulk electron-structural features of rocksalt early transition-metal carbides

Journal of Physics: Condensed Matter, 22 (37), pp. 375501, 2010.


Svetla D Chakarova-Käck, Aleksandra Vojvodic, Jesper Kleis, Per Hyldgaard, Elsebeth Schröder

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

New Journal of Physics, 12 (1), pp. 013017, 2010.



Aleksandra Vojvodic, Berit Hinnemann, Jens K Nørskov

Magnetic edge states in MoS 2 characterized using density-functional theory

Physical Review B, 80 (12), pp. 125416, 2009.


Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto, Bengt I Lundqvist

From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides

Physical review letters, 103 (14), pp. 146103, 2009.


Jens Strabo Hummelshøj, DD Landis, Johannes Voss, Tao Jiang, Adem Tekin, N Bork, M Dułak, Jens Jørgen Mortensen, L Adamska, J Andersin, others

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The Journal of chemical physics, 131 (1), pp. 014101, 2009.



Jochen Rohrer, A Vojvodic, C Ruberto, P Hyldgaard

Coarse-grained model for growth of α-and k-Al2O3 on TiC and TiN (111): thin alumina films from density-functional calculations

Journal of Physics: Conference Series, pp. 082010, IOP Publishing 2008.



Sead Canovic, Sakari Ruppi, Jochen Rohrer, Aleksandra Vojvodic, Carlo Ruberto, Per Hyldgaard, Mats Halvarsson

TEM and DFT investigation of CVD TiN/ϰ--Al2O3 multilayer coatings

Surface and Coatings Technology, 202 (3), pp. 522–531, 2007.


Carlo Ruberto, Aleksandra Vojvodic, Bengt I Lundqvist

Nature of versatile chemisorption on TiC (111) and TiN (111) surfaces

Solid state communications, 141 (1), pp. 48–52, 2007.



Aleksandra Vojvodic, Carlo Ruberto, Bengt I Lundqvist

Trends in atomic adsorption on titanium carbide and nitride

Surface science, 600 (18), pp. 3619–3623, 2006.


Carlo Ruberto, Aleksandra Vojvodic, Bengt I Lundqvist

Nature of chemisorption on titanium carbide and nitride

Surface science, 600 (8), pp. 1612–1618, 2006.



A Vojvodic, Anders Blom, Zhongshui Ma, Y Shimada, K Hirakawa, Koung-An Chao

Zener tunneling between Wannier--Stark levels in GaAs/AlGaAs superlattices

Solid state communications, 136 (11-12), pp. 580–584, 2005.