Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts

Journal Article · Tue Aug 13 00:00:00 EDT 2013 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/ct400396s· OSTI ID:1161203

Ho, Ming-Hsun; Raugei, Simone; Rousseau, Roger J; Dupuis, Michel; Bullock, R. Morris

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1161203
• Journal Information: Journal of Chemical Theory and Computation, Vol. 9; Related Information: CME partners with Pacific Northwest National Laboratory (lead); University of Illinois, Urbana-Champaign; Pennsylvania State University; University of Washington; University of Wyoming
• Country of Publication: United States
• Language: English

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