2024
Adsorption model for atoms and molecules on doped semiconducting oxides
In: Physical Review B, vol. 109, iss. 19, pp. 195416-1-195416-20, 2024.
Progress and roadmap for electro-privileged transformations of bio-derived molecules
In: Nature Catalysis, vol. 7, pp. 350-360, 2024.
2023
In: Angewandte Chemie, vol. 135, iss. 32, pp. e202304205, 2023, ISSN: 0044-8249.
Surface Rearrangement and Evaporation Kinetics of Supported Gold Nanoparticle Catalysts
In: ACS Nano, vol. 17, iss. 9, pp. 8098-8107, 2023.
Ni Ingress and Egress in SrTiO₃ Single Crystals of Different Facets
In: The Journal of Physical Chemistry C, vol. 127, iss. 6, pp. 2875-2884, 2023.
2022
P-type ohmic contacts of MBenes with MoS₂ for nanodevices and logic circuits
In: 2D Materials, vol. 9, no. 4, 2022.
In: The Journal of Physical Chemistry C, vol. 126, no. 2, pp. 922–932, 2022.
2021
The Effect of Fe Dopant Location in Co(Fe)OOHₓ Nanoparticles for the Oxygen Evolution Reaction
In: ACS Nano, vol. 15, iss. 11, pp. 18226-18236, 2021.
Insights into Proton Recombination in Ceramic Proton Conducting Electrodes
In: Journal of The Electrochemical Society, vol. 168, no. 4, pp. 044522, 2021.
2020
2H-MoS₂ on Mo₂CTₓ MXene Nanohybrid for Efficient and Durable Electrocatalytic Hydrogen Evolution
In: ACS Nano, vol. 14, iss. 11, pp. 16140-16155, 2020.
Modeling exsolution of Pt from ATiO₃ perovskites (A=Ca/Sr/Ba) using first-principles methods
In: Chemistry of Materials, vol. 32, iss. 22, pp. 9642-9649, 2020.
In: The Journal of Physical Chemistry Letters, vol. 11, iss. 21, pp. 9400-9407, 2020.
Using nature’s blueprint to expand catalysis with Earth-abundant metals
In: Science, vol. 369, iss. 6505, 2020.
Bioinspiration in light harvesting and catalysis
In: Nature Reviews Materials, vol. 5, pp. 828-846, 2020.
Reviving Inert Oxides for Electrochemical Water Splitting by Subsurface Engineering
In: Chemistry of Materials, vol. 32, no. 13, pp. 5569–5578, 2020.
Surface stability of perovskite oxides under OER operating conditions: A first principles approach
In: Faraday Discussions, vol. 229, pp. 75-88, 2020.
In: The Journal of Physical Chemistry C, vol. 124, iss. 19, pp. 10584-10592, 2020.
MXene Materials for the Electrochemical Nitrogen Reduction—Functionalized or Not?
In: ACS Catalysis, vol. 10, no. 1, pp. 253–264, 2020.
2019
Anisotropic iron-doping patterns in two-dimensional cobalt oxide nanoislands on Au(111)
In: Nano Research, vol. 12, pp. 2364–2372, 2019.
Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)
In: The Journal of Chemical Physics, vol. 150, no. 4, pp. 041731, 2019.
Enhancing Oxygen Exchange Activity by Tailoring Perovskite Surfaces
In: The Journal of Physical Chemistry Letters, 2019.
Chemistry and Catalysis of MXenes
In: 2D Metal Carbides and Nitrides (MXenes), Chapter Chemistry and Catalysis of MXenes, pp. 445–456, Springer, 2019.
2018
Toward an atomistic understanding of solid-state electrochemical interfaces for energy storage
In: Joule, vol. 2, no. 11, pp. 2189–2193, 2018.
Energy Trends in Adsorption at Surfaces
In: Chapter Energy Trends in Adsorption at Surfaces, pp. 1-20, Springer International Publishing, Handbook of Materials Modeling: Applications: Current and Emerging Materials, 2018.
Activation of ultrathin SrTiO₃ with subsurface SrRuO₃ for the oxygen evolution reaction
In: Energy & Environmental Science, vol. 11, pp. 1762-1769, 2018.
In: ACS Catalysis, vol. 8, no. 5, pp. 4017–4024, 2018.
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides
In: Physical Chemistry Chemical Physics, vol. 20, no. 5, pp. 3813–3818, 2018.
2017
In: ACS Applied Energy Materials, vol. 1, no. 1, pp. 173–180, 2017.
In: Topics in Catalysis, vol. 60, no. 6-7, pp. 503–512, 2017.
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides
In: Catalysis Letters, vol. 147, no. 6, pp. 1533–1539, 2017.
In: Nature communications, vol. 8, pp. 15360, 2017.
Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands
In: Nature communications, vol. 8, pp. 14169, 2017.
2016
Materials for solar fuels and chemicals
In: Nature materials, vol. 16, no. 1, pp. 70, 2016.
In: The Journal of Physical Chemistry C, vol. 120, no. 50, pp. 28432–28440, 2016.
Two-dimensional materials as catalysts for energy conversion
In: Catalysis Letters, vol. 146, no. 10, pp. 1917–1921, 2016.
Water dissociative adsorption on NiO (111): energetics and structure of the hydroxylated surface
In: ACS Catalysis, vol. 6, no. 11, pp. 7377–7384, 2016.
A highly active and stable IrOₓ/SrIrO₃ catalyst for the oxygen evolution reaction
In: Science, vol. 353, no. 6303, pp. 1011–1014, 2016.
Two-dimensional molybdenum carbide (MXene) as an efficient electrocatalyst for hydrogen evolution
In: ACS Energy Letters, vol. 1, no. 3, pp. 589–594, 2016.
Trends in the thermodynamic stability of ultrathin supported oxide films
In: The Journal of Physical Chemistry C, vol. 120, no. 19, pp. 10351–10360, 2016.
In: ChemCatChem, vol. 8, no. 10, pp. 1792–1798, 2016.
Gold-supported cerium-doped NiOₓ catalysts for water oxidation
In: Nature Energy, vol. 1, no. 5, pp. 16053, 2016.
Homogeneously dispersed multimetal oxygen-evolving catalysts
In: Science, vol. 352, no. 6283, pp. 333–337, 2016.
2015
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
In: Journal of Catalysis, vol. 328, pp. 36–42, 2015.
Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides
In: The Journal of Physical Chemistry C, vol. 119, no. 31, pp. 17662–17666, 2015.
Enhancing catalytic CO oxidation over Co₃O₄ nanowires by substituting Co₂⁺ with Cu₂⁺
In: ACS Catalysis, vol. 5, no. 8, pp. 4485–4491, 2015.
In: ChemSusChem, vol. 8, no. 13, pp. 2180–2186, 2015.
New design paradigm for heterogeneous catalysts
In: National Science Review, vol. 2, no. 2, pp. 140–143, 2015.
In: The journal of physical chemistry letters, vol. 6, no. 9, pp. 1577–1585, 2015.
In: Physical Review B, vol. 91, no. 15, pp. 155401, 2015.
Interface controlled oxidation states in layered cobalt oxide nanoislands on gold
In: Acs Nano, vol. 9, no. 3, pp. 2445–2453, 2015.
Improving oxygen electrochemistry through nanoscopic confinement
In: ChemCatChem, vol. 7, no. 5, pp. 738–742, 2015.
2014
Influence of adsorbed water on the oxygen evolution reaction on oxides
In: The Journal of Physical Chemistry C, vol. 119, no. 2, pp. 1032–1037, 2014.
In: Physical Chemistry Chemical Physics, vol. 17, no. 4, pp. 2634–2640, 2014.
Inherent enhancement of electronic emission from hexaboride heterostructure
In: Physical Review Applied, vol. 2, no. 2, pp. 024004, 2014.
Assessing the reliability of calculated catalytic ammonia synthesis rates
In: Science, vol. 345, no. 6193, pp. 197–200, 2014.
DFT study of atomically-modified alkali-earth metal oxide films on tungsten
In: The Journal of Physical Chemistry C, vol. 118, no. 21, pp. 11303–11309, 2014.
Exploring the limits: A low-pressure, low-temperature Haber--Bosch process
In: Chemical Physics Letters, vol. 598, pp. 108–112, 2014.
Effects of d-band shape on the surface reactivity of transition-metal alloys
In: Physical Review B, vol. 89, no. 11, pp. 115114, 2014.
Electronic structure effects in transition metal surface chemistry
In: Topics in Catalysis, vol. 57, no. 1-4, pp. 25–32, 2014.
2013
In: Journal of the American chemical Society, vol. 135, no. 36, pp. 13521–13530, 2013.
In: The Journal of Physical Chemistry C, vol. 117, no. 32, pp. 16371–16380, 2013.
Thermionic current densities from first principles
In: The Journal of chemical physics, vol. 138, no. 20, pp. 204701, 2013.
In: The Journal of Physical Chemistry C, vol. 117, no. 8, pp. 4168–4171, 2013.
2012
Electronic origin of the surface reactivity of transition-metal-doped TiO₂ (110)
In: The Journal of Physical Chemistry C, vol. 117, no. 1, pp. 460–465, 2012.
An orbital-overlap model for minimal work functions of cesiated metal surfaces
In: Journal of Physics: Condensed Matter, vol. 24, no. 44, pp. 445007, 2012.
Importance of correlation in determining electrocatalytic oxygen evolution activity on cobalt oxides
In: The Journal of Physical Chemistry C, vol. 116, no. 39, pp. 21077–21082, 2012.
In: Journal of catalysis, vol. 290, pp. 108–117, 2012.
Steam reforming on transition-metal carbides from density-functional theory
In: Catalysis letters, vol. 142, no. 6, pp. 728–735, 2012.
2011
Optimizing perovskites for the water-splitting reaction
In: Science, vol. 334, no. 6061, pp. 1355–1356, 2011.
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
In: Physical Chemistry Chemical Physics, vol. 14, no. 1, pp. 49–70, 2011.
In: ChemCatChem, vol. 3, no. 10, pp. 1607–1611, 2011.
On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides
In: The Journal of chemical physics, vol. 134, no. 24, pp. 244509, 2011.
2010
In: Journal of Physics: Condensed Matter, vol. 22, no. 37, pp. 375504, 2010.
Trends in bulk electron-structural features of rocksalt early transition-metal carbides
In: Journal of Physics: Condensed Matter, vol. 22, no. 37, pp. 375501, 2010.
Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
In: New Journal of Physics, vol. 12, no. 1, pp. 013017, 2010.
2009
Magnetic edge states in MoS₂ characterized using density-functional theory
In: Physical Review B, vol. 80, no. 12, pp. 125416, 2009.
In: Physical review letters, vol. 103, no. 14, pp. 146103, 2009.
In: The Journal of chemical physics, vol. 131, no. 1, pp. 014101, 2009.
2008
In: Journal of Physics: Conference Series, pp. 082010, IOP Publishing 2008.
2007
TEM and DFT investigation of CVD TiN/κ-Al₂O₃ multilayer coatings
In: Surface and Coatings Technology, vol. 202, no. 3, pp. 522–531, 2007.
Nature of versatile chemisorption on TiC (111) and TiN (111) surfaces
In: Solid state communications, vol. 141, no. 1, pp. 48–52, 2007.
2006
Trends in atomic adsorption on titanium carbide and nitride
In: Surface science, vol. 600, no. 18, pp. 3619–3623, 2006.
Nature of chemisorption on titanium carbide and nitride
In: Surface science, vol. 600, no. 8, pp. 1612–1618, 2006.
2005
Zener tunneling between Wannier--Stark levels in GaAs/AlGaAs superlattices
In: Solid state communications, vol. 136, no. 11-12, pp. 580–584, 2005.