Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

Journal of Physical Chemistry Letters

Volumn 6, Issue 23, 2015, Pages 4767-4773

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

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

CO2 reduction; constrained molecular dynamics; density functional theory; electrochemistry; free energy; green chemistry; interface; metadynamics; PBE; quantum molecular dynamics

Indexed keywords

CARBON; CARBON DIOXIDE; CATALYST SELECTIVITY; COPPER; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTROLYTIC REDUCTION; ETHYLENE; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; REACTION KINETICS; REDUCTION;

CONSTRAINED MOLECULAR DYNAMICS; GREEN CHEMISTRY; METADYNAMICS; PBE; QUANTUM MOLECULAR DYNAMICS;

FREE ENERGY;

EID: 84948946249     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b02247     Document Type: Article

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