Displaying 1 - 50 of 232
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. Lin Li, Philipp N Plessow, Michael Rieger, Simeon Sauer, Roel Sanchez, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C. 2017.
Electrochemical Ammonia Synthesis - The Selectivity Challenge. Aayush R. Singh, Brian A Rohr, J. A. Schwalbe, Matteo Cargnello, Karen Chan, Thomas F. Jaramillo, Ib Chorkendorff, Jens. K. Nørskov. ACS Catalysis, 7, 706-709. 2017.
Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands. J. Fester, Max Garcia-Melchor, A.S. Walton, Michal Bajdich, Z. Li, L. Lammich, Aleksandra Vojvodic, Jeppe V. Lauritsen. Nature Communications. 2017.
Mechanistic insights into heterogeneous methane activation. Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics, 19, 3575-3581. 2017.
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis, 7, 864-871. 2017.
Understanding trends in C–H bond activation in heterogeneous catalysis. Allegra A. Latimer, Ambarish R. Kulkarni, Hassan Aljama, Joseph H. Montoya, Jong Suk Yoo, Charlie Tsai, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Nature Materials, 16, 225-229. 2017.
Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface. Wei Zhao, Michal Bajdich, Spencer Carey, Aleksandra Vojvodic, Jens K. Nørskov, Charles T. Campbell. ACS Catalysis, 6, 7377-7384. 2016.
Direct and continuous strain control of catalysts with tunable battery electrode materials. Haotian Wang, Shicheng Xu, Charlie Tsai, Yuzhang Li, Chong Liu, Jie Zhao, Yayuan Liu, Hongyuan Yuan, Frank Abild-Pedersen, Fritz B. Prinz, Jens K. Nørskov, Yi Cui. Science, 354, 1031-1036. 2016.
High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration. John W. F. To, Jia Wei Desmond Ng, Samira Siahrostami, Ai Leen Koh, Yangjin Lee, Zhihua Chen, Kara D. Fong, Shucheng Chen, Jiajun He, Won-Gyu Bae, Jennifer Wilcox, Hu Young Jeong, Kwanpyo Kim, Felix Studt, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. Nano Research, 1-15. 2016.
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. Ambarish R. Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Nørskov, Felix Studt. ACS Catalysis, 6, 6531-6536. 2016.
Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5. Samira Siahrostami, Hanne Falsig, Pablo Beato, Poul Georg Moses, Jens K. Nørskov, Felix Studt. ChemCatChem, 8, 767-772. 2016.
Methanol Partial Oxidation on Ag(111) from First Principles. Hassan Aljama, Jong Suk Yoo, Jens K Nørskov, Frank Abild-Pedersen, Felix Studt. ChemCatChem, 8, 1-6. 2016.
CO-CO coupling on Cu facets: Coverage, strain and field effects. Robert B. Sandberg, Joseph H. Montoya, Karen Chan, Jens K. Nørskov . Surface Science, 654, 56-62. 2016.
Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments. Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis, 6, 7098-7108. 2016.
Electric Field Effects in Electrochemical CO2 Reduction. Leanne D. Chen, Makoto Urushihara, Karen Chan, Jens K. Nørskov. ACS Catalysis, 6, 7133-7139. 2016.
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111). Jakob Fester, Michal Bajdich, Alex S. Walton, Z. Sun, Philipp N. Plessow, Aleksandra Vojvodic, Jeppe V. Lauritsen. Topics in Catalysis. 2016.
Chemical Bond Activation Observed with an X-ray Laser. Martin Beye, Henrik Öberg, Hongliang Xin, Georgi L. Dakovski, Martina Dell'Angela, Alexander Föhlisch, Jörgen Gladh, Markus Hantschmann, Florian Hieke, Sarp Kaya, Danilo Kühn, Jerry LaRue, Giuseppe Mercurio, Michael P. Minitti, Ankush Mitra, Stefan P. Möller, May Ling Ng, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öström, Hirohito Ogasawara, Mats Persson, William F. Schlotter, Jonas A. Sellberg, Martin Wolf, Frank Abild-Pedersen, Lars G. M. Pettersson, Wilfried Wurth. Journal of Physical Chemistry Letters, 7, 3647-3651. 2016.
Computational Catalyst Screening: Scaling, Bond-order and Catalysis. Frank Abild-Pedersen. Catalysis Today, 272, 6-13. 2016.
Two-Dimensional Materials as Catalysts for Energy Conversion. Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Catalysis Letters, 46, 1917-1921. 2016.
Barriers of Electrochemical CO2 Reduction on Transition Metals. Chuan Shi, Karen Chan, Jong Suk Yoo, Jens K. Nørskov . Organic Process Research and Development, 20, 1424-1430. 2016.
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction. Xin Hong, Karen Chan, Charlie Tsai, Jens K. Nørskov . ACS Catalysis, 6, 4428-4437. 2016.
Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory. Delfina Garcia-Pintos, Johannes Voss, Anker D Jensen, Felix Studt. Journal of Physical Chemistry C, 120, 18529-18537. 2016.
mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B, 93, 235162. 2016.
Dynamical Observation and Detailed Description of Catalysts under Strong Metal–Support Interaction. Shuyi Zhang, Philipp N Plessow, Joshua J. Willis, Sheng Dai, Mingjie Xu, George W. Graham, Matteo Cargnello, Frank Abild-Pedersen, Xiaoqing Pan. Nano Letters, 16, 4528-4534. 2016.
Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard. The Journal of Physical Chemistry C, 120, 13087-13094. 2016.
Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films. Philipp N. Plessow, Michal Bajdich, Joshua Greene, Aleksandra Vojvodic, Frank Abild-Pedersen. Journal of Physical Chemistry C, 120, 10351-10360. 2016.
Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering. Philipp N. Plessow, Roel S. Sánchez-Carrera, Lin Li, Michael Rieger, Simeon Sauer, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C, 120, 10340-10350. 2016.
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. Zhi-Jian Zhao, Ambarish Kulkarni, Laia Vilella, Jens K. Nørskov, Felix Studt. ACS Catalysis, 6, 3760-3766. 2016.
Potential Dependence of Electrochemical Barriers from ab Initio Calculations. Karen Chan, Jens K Nørskov. Journal of Physical Chemistry Letters, 7, 1686-1690. 2016.
On the pH dependence of electrochemical proton transfer barriers. Jan Rossmeisl, Karen Chan, Egill Skulason, Morten Björketun, Vladimir Tripkovic. Catalysis Today, 262, 36-40. 2016.
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties. Adam Jaffe, Yu Lin, Christine M. Beavers, Johannes Voss, Wendy L. Mao, Hemamala I. Karunadasa. ACS Central Science, 2, 201-209. 2016.
Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts. B. Zhang, X. Zheng, O. Vozny, R. Comin, Michal Bajdich, Max Garcia-Melchor, J. Xu, M. Liu, F. P. García de Arquer, C. T. Dinh, F. Fan, M. Yuan, E. Yassitepe, A. Janmohamed, N. Chen, T. Regier, L. Han, H. L. Xin, L. Zheng, H. Yang, Aleksandra Vojvodic, Edward H. Sargent. Science, 352, 333-337. 2016.
Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production. Sang Chul Lee, Jesse D. Benck, Charlie Tsai, Joonsuk Park, Ai Leen Koh, Frank Abild-Pedersen, Thomas F. Jaramillo, Robert Sinclair. ACS Catalysis, 10, 624-632. 2016.
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. Hong Li, Charlie Tsai, Ai Leen Koh, Alex W. Contryman, Alex H. Fragapane, Jiheng Zhao, Hyun Soo Han, Hari C. Manoharan, Frank Abild-Pedersen, Jens K. Nørskov, Xiaolin Zheng. Nature Materials, 15, 48-53. 2016.
Elucidating the electronic structure of supported gold nanoparticles and its relevance to catalysis by means of hard X-ray photoelectron spectroscopy. Benjamin N. Reinecke , Kendra P. Kuhl, Hirohito Ogasawara, Lin Li, Johannes Voss, Frank Abild-Pedersen, Anders Nilsson, Thomas F. Jaramillo. Surface Science, 650, 24-33. 2016.
Mechanistic insights into nitrogen fixation by nitrogenase enzymes. Joel B. Varley, Ying Wang, Karen Chan, Felix Studt, Jens K. Nørskov. Physical Chemistry Chemical Physics, 17, 29541-29547. 2015.
Degree of rate control approach to computational catalyst screening. Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis, 330, 197-207. 2015.
Interfacial Challenges in Solid-State Li Ion Batteries. Alan Luntz, Johannes Voss, Karsten Reuter. Journal of Physical Chemistry Letters, 6, 4599-4604. 2015.
Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid. Jong Suk Yoo, Zhi-Jian Zhao, Jens K. Nørskov, Felix Studt. ACS Catalysis, 5, 6579-6586. 2015.
Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry Letters, 6, 175-179. 2015.
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. Han-Jung Li, Adam C. Lausche, Andrew A. Peterson, Heine A. Hansen, Felix Studt, Thomas Bligaard. Surface Science, 641, 105-111. 2015.
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. Surface Science, 640, 36-44. 2015.
Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state. Henrik Öberg, Jürgen Gladh, Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Tetsuo Katayama, Sarp Kaya, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Hirohito Ogasawara, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Östrom, Anders Nilsson, Jens K. Nørskov, Lars G.M. Pettersson. Surface Science, 640, 80-88. 2015.
Surface Tension Effects on the Reactivity of Metal Nanoparticles. Lin Li, Frank Abild-Pedersen, Jeff Greeley, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 6, 3797-3801. 2015.
Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends. Jakob Kibsgaard, Charlie Tsai, Karen Chan, Jesse D. Benck, Jens K. Nørskov, Frank Abild-Pedersen, Thomas F. Jaramillo. Energy & Environmental Science, 8, 3022-3029. 2015.
Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders. Charlie Tsai, Allegra A. Latimer, Jong Suk Yoo, Felix Studt, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters, 6, 3670-3674. 2015.
Theoretical Insights into the Hydrogen Evolution Activity of Layered Transition Metal Dichalcogenides. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Surface Science, 640, 133-140. 2015.
Theoretical Limits to the Anode Potential in Aqueous Mg-Air Batteries. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry C, 119, 19660-19667. 2015.
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces. Makoto Urushihara, Karen Chan, Chuan Shi, Jens K. Nørskov. Journal of Physical Chemistry C, 119, 20023-20029. 2015.
Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?. Edward L. Kunkes, Felix Studt, Frank Abild-Pedersen, Robert Schlögl, Malte Behrens. Journal of Catalysis, 328, 43-48. 2015.