Publications

Displaying 451 - 500 of 616

Trade-offs in Capacity and Rechargeability in nonaqueous Li-O2 Batteries: Solution-driven Growth vs Nucleophilic Stability

Abhishek Khetan, Alan C. Luntz, Venkat Viswanathan. The Journal of Physical Chemistry Letters, 6, 1254-1259. 2015.

Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity

Chuan-Ming Wang, Rasmus Brogaard, Zai-Ku Xie, Felix Studt. Catalysis Science & Technology, 5, 2814-2820. 2015.

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

Felix Studt, Malte Behrens, Edward L. Kunkes, Nygil Thomas, Stefan Zander, Andrey Tarasov, Julia Schumann, Elias Frei, Joel B. Varley, Frank Abild-Pedersen, Jens K. Nørskov, Robert Schlögl. ChemCatChem, 7, 1105-1111. 2015.

Probing the Transition State Region in Catalytic CO Oxidation on Ru

Henrik Öström, Henrik Öberg, Hongliang Xin, Jerry LaRue, Martin Beye, Martina Dell’Angela, Jürgen Gladh, May L. Ng, Jonas A. Sellberg, Sarp Kaya, Giuseppe Mercurio, Dennis Nordlund, Markus Hantschmann, Florian Hieke, Danilo Kühn, Wolfgang F. Schlotter, Georgi L. Dakovski, Joshua J. Turner, Mike P. Minitti, Ankush Mitra, Stefan P. Moeller, Alexander Föhlisch, Martin Wolf, Wilfried Wurth, Mats Persson, Jens K. Nørskov, Frank Abild-Pedersen, Hirohito Ogasawara, Lars G. M. Pettersson, Anders Nilsson. Science, 347, 978-982. 2015.

Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength-dispersive X-ray emission spectroscopy and in situ electrochemistry

Sheraz Gul, Jia Wei Desmond Ng, Roberto Alonso-Mori, Jan Kern, Dimosthenis Sokaras, Eitan Anzenberg, Benedikt Lassalle-Kaiser, Yelena Gorlin, Tsu-Chien Weng, Petrus H. Zwart, Jin Z. Zhang, Uwe Bergmann, Vittal K. Yachandra, Thomas F. Jaramillo, Junko Yano. Physical Chemistry Chemical Physics, 17, 8901-8912. 2015.

Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold

Alex S. Walton, Jakob Fester, Michal Bajdich, Mohammad A. Arman, Jacek Osiecki, Jan Knudsen, Aleksandra Vojvodic, Jeppe V. Lauritsen. ACS Nano, 9, 2445-2453. 2015.

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. Catalysis Letters, 145, 794-807. 2015.

Benchmarking HER and OER Electrocatalysts for Solar Water Splitting Devices

Charles C. L. McCrory, Suho Jung, Ivonne M. Ferrer, Shawn M. Chatman, Jonas C. Peters, Thomas F. Jaramillo. Journal of the American Chemical Society, 137, 4347-4357. 2015.

Transition Metal Doped Edge Sites in Vertically Aligned MoS2 Catalysts for Enhanced Hydrogen Evolution

Haotian Wang, Charlie Tsai, Desheng Kong, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov, Yi Cui. Nano Research, 8, 566-575. 2015.

Improving Oxygen Electrochemistry Through Nanoscopic Confinement

Andrew D. Doyle, Joseph H. Montoya, Aleksandra Vojvodic. ChemCatChem, 7, 738-742. 2015.

An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li–O2 Batteries

Jonathan Højberg, Bryan D. McCloskey, Johan Hjelm, Tejs Vegge, Keld Johansen, Poul Norby, Alan C. Luntz. ACS Applied Materials & Interfaces, 7, 4039-4047. 2015.

Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting

Daniel Friebel, Mary W. Louie, Michal Bajdich, Kai E. Sanwald, Yun Cai, Anna M. Wise, Mu-Jeng Chen, Dimosthenis Sokaras, Tsu-Chien Weng, Roberto Alonso-Mori, Ryan C. Davis, John R. Bargar, Jens K. Nørskov, Anders Nilsson, Alexis T. Bell. Journal of the American Chemical Society, 137, 1305-1313. 2015.

Beyond Lithium Ion Batteries

Alan C. Luntz. The Journal of Physical Chemistry Letters, 6, 300-301. 2015.

On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study

Jong Suk Yoo, Tuhin S. Khan, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Chemical Communications, 51, 2621-2624. 2015.

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

Joseph H. Montoya, Monica Garcia-Mota, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics, 17, 2634-2640. 2015.

Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping

Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Catalysis Science & Technology, 5, 246-253. 2015.

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides

Samira Siahrostami, Aleksandra Vojvodic. The Journal of Physical Chemistry C, 119, 1032-1037. 2015.

Mass-selected Nanoparticles of PtxY as Model Catalysts for Oxygen Electroreduction

Patricia Hernandez-Fernandez, Federico Masini, David N. McCarthy, Christian E. Strebel, Daniel Friebel, Davide Deiana, Paolo Malacrida, Anders Nierhoff, Anders Bodin, Anna M. Wise, Jane H. Nielsen, Thomas W. Hansen, Anders Nilsson, Ifan E. L. Stephens, Ib Chorkendorff. Nature Chemistry, 6, 732-738. 2014.

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.

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.

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.

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.

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.

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.

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.

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.

Electronic Structure Effects in Transition Metal Surface Chemistry

Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis, 57, 25-32. 2014.

Center for Interface Science and Catalysis

Publications