Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Proceedings of the National Academy of Sciences of the United States of America

Volumn 114, Issue 8, 2017, Pages 1795-1800

  Cheng, Tao ^a   Xiao, Hai ^a   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Copper; Electrocatalysis; Free energy reaction barriers; QM metadynamics; Reaction mechanism

Indexed keywords

ACETALDEHYDE; ALCOHOL; ALDEHYDE; CARBON; COPPER; ETHANE; ETHYLENE; ETHYLENE GLYCOL; GLYOXAL; HYDROCARBON; METHANE; METHANOL;

AB INITIO CALCULATION; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; DIHYDROXYLATION; DIMERIZATION; ELECTRON TRANSPORT; HYDROGENATION; KINETICS; MOLECULAR DYNAMICS; NANOTECHNOLOGY; PRIORITY JOURNAL; REACTION ANALYSIS; REDUCTION (CHEMISTRY); SOLVATION;

EID: 85013215088     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1612106114     Document Type: Article

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