SUNCAT Publications

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Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction. Jakob Kibsgaard, Thomas F. Jaramillo. Angewandte Chemie International Edition, 53, 14433-14437. 2014.
Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling. Rasmus Brogaard, Chuanming Wang, Felix Studt. ACS Catalysis, 4, 4504-4509. 2014.
Nonaqueous Li-air batteries: a status report. Alan C. Luntz, Bryan D. McCloskey. Chemical Reviews, 114, 11721-11750. 2014.
Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. Adam C. Lausche, Hanne Falsig, Anker D. Jensen, Felix Studt. Catalysis Letters, 144, 1968-1972. 2014.
Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/Al2O3 Catalyst. Felix Studt, Malte Behrens, Frank Abild-Pedersen. Catalysis Letters, 144, 1973-1977. 2014.
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. Rasmus K.B. Karlsson, Heine A. Hansen, Thomas Bligaard, Ann Cornell, Lars G.M. Pettersson. Electrochimica Acta, 146, 733-740. 2014.
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction. Hernan Sanchez Casalongue, Jesse D. Benck, Charlie Tsai, Rasmus Karlsson, Sarp Kaya, May Ling Ng, Lars Pettersson, Frank Abild-Pedersen, Jens K. Nørskov, Hirohito Ogasawara, Thomas F. Jaramillo, Anders Nilsson. The Journal of Physical Chemistry C, 118, 29252-29259. 2014.
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry Letters, 5, 3884-3889. 2014.
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow. Rahul Rao, Renu Sharma, Frank Abild-Pedersen, Jens K. Nørskov, Avetik R. Harutyunyan. Scientific Reports, 4, 6510. 2014.
Nanoscale Limitations in Metal Oxide Electrocatalysts for Oxygen Evolution. Venkat Viswanathan, Alan C. Luntz, Stacey Bent, Jens K. Nørskov. Nano letters, 14, 5853-5857. 2014.
Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. Maureen H. Tang, Christopher Hahn, Aidan J. Klobuchar, Jia Wei Desmond Ng, Jess Wellendorff, Thomas Bligaard, Thomas F. Jaramillo. Physical Chemistry Chemical Physics, 16, 19250-19257. 2014.
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction. Karen Chan, Charlie Tsai, Heine A. Hansen, Jens K. Nørskov. ChemCatChem, 6, 2149-2149. 2014.
Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure. Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Frank Abild-Pedersen. Physical Review Applied, 2, 24004. 2014.
Assessing the reliability of calculated catalytic ammonia synthesis rates. Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov. Science, 345, 197-200. 2014.
Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts. Ronald Michalsky, Yin-Jia Zhang, Andrew J. Medford, Andrew A. Peterson. The Journal of Physical Chemistry C, 118, 13026-13034. 2014.
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models. Poul Georg Moses, Lars C. Grabow, Eva M. Fernandez, Berit Hinnemann, Henrik Topsøe, Kim G. Knudsen, Jens K. Nørskov. Catalysis Letters, 144, 1425-1432. 2014.
Methanol-to-hydrocarbons conversion: The alkene methylation pathway. Rasmus Y. Brogaarda, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye. Journal of Catalysis, 314, 159-169. 2014.
DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten. Sharon H. Chou, Johannes Voss, Aleksandra Vojvodic, Roger T. Howe, Frank Abild-Pedersen. The Journal of Physical Chemistry C, 118, 11303-11309. 2014.
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study. Charlie Tsai, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics, 16, 13156-13164. 2014.
High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts. Jakob M. Christensen, Andrew J. Medford, Felix Studt, Anker D. Jensen. Catalysis Letters, 144, 777-782. 2014.
Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. Chemical Physics Letters, 598, 108-112. 2014.
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes. Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters, 5, 1516-1521. 2014.
mBEEF: An accurate semi-local Bayesian error estimation density functional. Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. The Journal of Chemical Physics, 140, 144107. 2014.
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis, 4, 1226-1233. 2014.
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries. Bryan D. McCloskey, Jeannette M. Garcia, Alan C. Luntz. The Journal of Physical Chemistry Letters, 5, 1230-1235. 2014.
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. N. Takehiro, P. Liu, A. Bergreiter, J. K. Nørskov, R. J. Behm. Physical Chemistry Chemical Physics, 16, 23930. 2014.
Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces. Heine A. Hansen, Venkat Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry C, 118, 6706-6718. 2014.
Effects of d-band shape on the surface reactivity of transition-metal alloys. Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K. Nørskov, Frank Abild-Pedersen. Physical Review B, 89, 115114. 2014.
Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions. Charlie Tsai , Frank Abild-Pedersen, Jens K. Nørskov. Nano letters, 14, 1381-1387. 2014.
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry, 6, 320-324. 2014.
The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. Vladimir Tripković, Isotta Cerri, Thomas Bligaard, Jan Rossmeisl. Catalysis Letters, 144, 380-388. 2014.
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis. Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis, 57, 215-221. 2014.
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. Topics in Catalysis, 57, 33-39. 2014.
Electronic Structure Effects in Transition Metal Surface Chemistry. Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis, 57, 25-32. 2014.
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). Andrew J. Medford, Jens Sehested, Jan Rossmeisl, Ib Chorkendorff, Felix Studt, Jens K. Nørskov, Poul Georg Moses. Journal of Catalysis, 309, 397-407. 2014.
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis, 57, 80-88. 2014.
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces. Chuan Shi, Heine A. Hansen, Adam C. Lausche, Jens K. Nørskov. Physical Chemistry Chemical Physics, 16, 4720-4727. 2014.
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction. Ariel Jackson, Venkat Viswanathan, Arnold J. Forman, Ask H. Larsen, Jens K. Nørskov, Thomas F. Jaramillo. ChemElectroChem, 1, 67-71. 2014.
Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode. Hernan Sanchez Casalongue, Sarp Kaya, Venkat Viswanathan, Daniel J. Miller, Daniel Friebel, Heine A. Hansen, Jens K. Nørskov, Anders Nilsson, Hirohito Ogasawara. Nature Communications, 4, 1-6. 2013.
In silico search for novel methane steam reforming catalysts. Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. New Journal of Physics, 15, 125021. 2013.
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications, 184, 2728-2733. 2013.
Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O2 batteries. Joel B. Varley, Venkat Viswanathan, Jens K. Nørskov, Alan C. Luntz. Energy & Environmental Science, 7, 720-727. 2013.
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis, 307, 275-282. 2013.
Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction. Tobias P. Johansson, Elisabeth T. Ulrikkeholm, Patricia Hernandez-Fernandez, Paolo Malacrida, Heine A. Hansen, Aliaksandr S. Bandarenka, Jens K. Nørskov, Jan Rossmeisl, Ifan E. L. Stephens, Ib Chorkendorff. Topics in Catalysis, 57, 245-254. 2013.
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols. Andrew J. Medford, Adam C. Lausche, Frank Abild-Pedersen, Burcin Temel, Niels C. Schjødt, Jens K. Nørskov, Felix Studt. Topics in Catalysis, 57, 135-142. 2014.
Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries. Alan C. Luntz, Venkat Viswanathan, Johannes Voss, Joel B. Varley, Jens K. Nørskov, Rouven Scheffler, Angela Speidel. The Journal of Physical Chemistry Letters, 4, 3494-3499. 2013.
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov, Alexis T. Bell. Journal of the American Chemical Society, 135, 13521-13530. 2013.
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure. Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J. Miller, Dennis Nordlund, Uwe Bergmann, Mathias P. Ljungberg, Frank Abild-Pedersen, Anders Nilsson, Lars G. M. Pettersson. The Journal of Physical Chemistry C, 117, 16371-16380. 2013.
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene. Srivats Rajasekaran, Frank Abild-Pedersen, Hirohito Ogasawara, Anders Nilsson, Sarp Kaya. Physical Review Letters, 111, 85503. 2013.
Electroreduction of Methanediol on Copper. Heine A. Hansen, Joseph H. Montoya, Yin-Jia Zhang, Chuan Shi, Andrew A. Peterson, Jens K. Nørskov. Catalysis Letters, 143, 631-635. 2013.