Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Autor: Md Delowar Hossain, Yufeng Huang, Ted H. Yu, William A. Goddard III, Zhengtang Luo
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Nature Communications, Vol 11, Iss 1, Pp 1-14 (2020)
Druh dokumentu: article
ISSN: 2041-1723
DOI: 10.1038/s41467-020-16119-6
Popis: Single atom catalysts (SACs) are promising in electrocatalysis but challenging to characterize. Here, the authors apply a recently developed quantum mechanical grand canonical potential kinetics method to predict reaction mechanisms and rates for CO2 reduction at different sites of graphene-supported Ni-SACs.
Databáze: Directory of Open Access Journals