Publications

Displaying 1 - 50 of 248
Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan. ACS Catalysis. 2017.
One- or Two-electron Water Oxidation, Hydroxyl Radical or H2O2 Evolution. Samira Siahrostami, Guo-Ling Li, Venkatasubramanian Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry Letters, 8, 1157-1160. 2017.
Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H 2 O 2. Zhihua Chen, Shucheng Chen, Samira Siahrostami, Pongkarn Chakthranont, Christopher Hahn, Dennis Nordlund, Sokaras Dimosthenis, Jens K. Nørskov, Zhenan Bao, Thomas F. Jaramillo. Reaction Chemistry & Engineering. 2017.
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.
Catalysis in Real Time using X-ray Lasers. Anders Nilsson, Jerry LaRue, Henrik Öberg, Hirohito Ogasawara, Martina Dell'Angela, Martin Beye, Henrik Öström, Jörgen Gladh, Jens K. Nørskov, Wilfried Wurth, Frank Abild-Pedersen, Lars G.M. Pettersson. Chemical Physics Letters. 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.
Operando investigation of Au-MnOx thin films with improved activity for the oxygen evolution reaction. Rasmus Frydendal, Linsey C. Seitz, D. Sokaras, T.-C. Weng, Dennis Nordlund, Ib Chorkendorff, Ifan E.L. Stephens, Thomas F. Jaramillo . Electrochimica Acta, 230, 22-28. 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.
Combining theory and experiment in electrocatalysis: Insights into materials design . Z.W. Seh, Jakob Kibsgaard, Colin F. Dickens, Ib Chorkendorff, Jens K. Nørskov, Thomas F. Jaramillo . Science, 355. 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.
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction . A.L. Strickler , A. Jackson, T.F. Jaramillo. ACS Energy Letters, 2, 224-229. 2016.
Materials for solar fuels and chemicals. J.H. Montoya, L.C. Seitz, P. Chakthranont, A. Vojvodic, T.F. Jaramillo, J.K. Nørskov. Nature Materials, 16, 70-81. 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.
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction. L.C. Seitz , C.F. Dickens, K. Nishio, Y. Hikita, J. Montoya, A. Doyle, C. Kirk, A. Vojvodic, H.Y. Hwang, J.K. Nørskov, T.F. Jaramillo. Science, 353, 1011-1014. 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.
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.
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.
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution . Z.W. Seh, K.D. Fredrickson, B. Anasori, J. Kibsgaard, A.L. Strickler, M.R. Lukatskaya, Y. Gogotsi, T.F. Jaramillo, A. Vojvodic . ACS Energy Letters, 1, 589-594. 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.
Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction. J. Kibsgaard, A. Jackson, T.F. Jaramillo. Nano Energy, 29, 243-248. 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.
Gold-supported cerium-doped NiOx catalysts for water oxidation. J.W.D. Ng, M. Garcia-Melchor, M. Bajdich, P. Chakthranont, C. Kirk, A. Vojvodic, T.F. Jaramillo. Nature Energy, 1, 16053. 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.
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. Marek Pruski, Aaron D. Sadow, Igor I. Slowing, Christopher L. Marshall, Peter Stair, Jose Rodriguez, Alex Harris, Gabor A. Somorjai , Juergen Biener , Christopher Matranga , Congjun Wang, Joshua A. Schaidle , Daniel A. Ruddy, Gregg T. Beckham, Todd Deutsch, Shaun M. Alia , Chaitanya Narula, Steve Overbury, Todd Toops, R. Morris Bullock, Charles H. F. Peden, Yong Wang, Mark D. Allendorf, Jens Nørskov , Thomas Bligaard. ACS Catalysis, 6, 3227-3235. 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.
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. Thomas Bligaard, R. Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorteg, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott. ACS Catalysis, 6, 2590-2602. 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.
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov. Journal of the American Chemical Society, 138, 3705-3714. 2016.
Tuning Composition and Activity of Cobalt Titanium Oxide Catalysts for the Oxygen Evolution Reaction. L.C. Seitz, D. Nordlund, A. Gallo, T.F. Jaramillo. Electrochimica Acta, 193, 240-245. 2016.