Publications | Center for Interface Science and Catalysis

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies. Physical Review B, Yuji Hamamoto, Sasfan Arman Wella , Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada, Yoshitada Morikawa. (2020)

Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights. Proceedings of the National Academy of Sciences, An-Chih Yang, Tej Choksi, Verena Streibel, Hassan Aljama, Cody J Wrasman, Luke T Roling, Emmett D Goodman, Dionne Thomas, Simon R Bare, Roel S Sánchez-Carrera, Ansgar Schäfer, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello. (2020)

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. The Journal of Chemical Physics, verena Streibel, Tej S. Choksi, Frank Abild-Pedersen. (2020)

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights. The Journal of Chemical Physics, Tej S. Choksi, Verena Streibel, Frank Abild-Pedersen. (2020)

Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols. Journal of American Chemical Society, Arun Somayaji Asundi, Adam S. Hoffman, Pallavi Bothra, Alexey Boubnov, Fernando Vila, Nuoya Yang, Joseph A. Singh, Li Zeng, James A. Raiford, Frank Abild-Pedersen, Simon R. Bare, Stacey F. Bent. (2019)

Accessing the C–C transition state energy on transition metals. Physical Chemistry Chemical Physics, Hassan Aljama, Frank Abild-Pedersen. (2019)

Catalyst deactivation via decomposition into single atoms and the role of metal loading. Nature Catalysis, Emmett D. Goodman, Aaron C. Johnston-Peck, Elisabeth M. Dietze, Cody J. Wrasman, Adam S. Hoffman, Frank Abild-Pedersen, Simon R. Bare, Philipp N. Plessow , Matteo Cargnello . (2019)

Machine Learning for Computational Heterogeneous Catalysis. ChemCatChem, Philomena Schlexer Lamoureux, Kirsten Winther, Jose Antonio Garrido Torres , Verena Streibel, Meng Zhao, Michal Bajdich, Frank Abild-Pedersen, Thomas Bligaard. (2019)

Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. The Journal of Physical Chemistry Letters, Tej S Choksi, Luke T Roling, Verena Streibel, Frank Abild-Pedersen. (2019)

Revealing the synergy between oxide and alloy phases on the performance of bimetallic In-Pd catalysts for CO2 hydrogenation to methanol. ACS Catalysis, Jonathan Leon Snider, Verena Streibel, McKenzie Austin Hubert, Tej S Choksi, Eduardo Valle, David Chester Upham, Julia Schumann, Melis Seher Duyar, Alessandro Gallo, Frank Abild-Pedersen, Thomas F Jaramillo. (2019)

A coordination-based model for transition metal alloy nanoparticles. Nanoscale, Luke T Roling, Tej Choksi, Frank Abild-Pedersen. (2019)

Enhancing Electrocatalytic Water Splitting by Strain Engineering. Advanced Materials, Bo You , Michael T. Tang , Charlie Tsai, Frank Abild‐Pedersen, Xiaolin Zheng, Hong Li. (2019)

Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. The Journal of Physical Chemistry C, Elisabeth M. Dietze, Frank Abild-Pedersen, Philipp N. Plessow. (2018)

Theoretical and Experimental Studies of CoGa Catalysts for the Hydrogenation of CO2 to Methanol. Catalysis Letters, Joseph A. Singh, Ang Cao, Julia Schumann, Tao Wang, Jens K. Nørskov, Frank Abild-Pedersen, Stacey F. Bent. (2018)

Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. ACS Catalysis, Robert Sandberg , Martin H. Hansen, Jens K. Nørskov , Frank Abild-Pedersen, Michal Bajdich. (2018)

Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys. ACS Catalysis, Ang Cao, Julia Schumann, Tao Wang, Linan Zhang, Jianping Xiao, Pallavi Bothra, Yuan Liu, Frank Abild-Pedersen, Jens K Nørskov. (2018)

Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping. The Journal of Physical Chemistry C, Hassan Aljama, Jens K Nørskov, Frank Abild-Pedersen. (2018)

Discovery of a highly active molybdenum phosphide catalyst for methanol synthesis from CO and CO2. Angewandte Chemie, Melis S. Duyar, Charlie Tsai, Jonathan L. Snider, Joseph Singh, Alessandro Gallo, Jong Suk Yoo, Andrew J. Medford, Frank Abild-Pedersen, Felix Studt, Jakob Kibsgaard, Stacey Bent, Jens K. Nørskov, Thomas F. Jaramillo. (2018)

Low-Temperature Methane Partial Oxidation to Syngas with Modular Nanocrystal Catalysts. ACS Applied Nano Materials, Emmett Goodman, Allegra A. Latimer, An-Chih Yang, Liheng Wu, Nadia Tahsini, Frank Abild-Pedersen, Matteo Cargnello. (2018)

Theoretical investigation of methane oxidation on Pd (111) and other metallic surfaces. The Journal of Physical Chemistry C, Jong Suk Yoo, Julia Schumann, Felix Studt, Frank Abild-Pedersen, Jens K Nørskov. (2018)