Modeling CO2reduction on Pt(111)†
Abstract
Density functional theory was used to model the electrochemical reduction of CO2 on Pt(111) with an explicit solvation layer and the presence of extra hydrogen atoms to represent a negatively charged
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* Corresponding authors
a
SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
E-mail:
norskov@stanford.edu
b SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA
Density functional theory was used to model the electrochemical reduction of CO2 on Pt(111) with an explicit solvation layer and the presence of extra hydrogen atoms to represent a negatively charged
C. Shi, C. P. O'Grady, A. A. Peterson, H. A. Hansen and J. K. Nørskov, Phys. Chem. Chem. Phys., 2013, 15, 7114 DOI: 10.1039/C3CP50645B
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