Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
oleh: Md Delowar Hossain, Yufeng Huang, Ted H. Yu, William A. Goddard III, Zhengtang Luo
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2020-05-01 |
Deskripsi
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.