Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene.

ABSTRACT: Single transition metal atoms embedded at single vacancies of graphene provide a unique paradigm for catalytic reactions. We present a density functional theory study of such systems for the electrochemical reduction of CO. Theoretical investigations of CO electrochemical reduction are particularly challenging in that electrochemical activation energies are a necessary descriptor of activity. We determined the electrochemical barriers for key proton-electron transfer steps using a state-of-the-art, fully explicit solvent model of the electrochemical interface. The accuracy of GGA-level functionals in describing these systems was also benchmarked against hybrid methods. We find the first proton transfer to form CHO from CO to be a critical step in C₁ product formation. On these s

SUBMITTER: Kirk C 

PROVIDER: S-EPMC5746853 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature