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

Md Delowar Hossain; Yufeng Huang; Ted H. Yu; William A. Goddard III; Zhengtang Luo

doi:10.1038/s41467-020-16119-6

Nature Communications (May 2020)

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

Md Delowar Hossain,
Yufeng Huang,
Ted H. Yu,
William A. Goddard III,
Zhengtang Luo

Affiliations

Md Delowar Hossain: Department of Chemical and Biological Engineering, William Mong Institute of Nano Science and Technology, and Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction, The Hong Kong University of Science and Technology, Clear Water Bay
Yufeng Huang: Materials and Process Simulation Center (mc 134-74), California Institute of Technology
Ted H. Yu: Materials and Process Simulation Center (mc 134-74), California Institute of Technology
William A. Goddard III: Materials and Process Simulation Center (mc 134-74), California Institute of Technology
Zhengtang Luo: Department of Chemical and Biological Engineering, William Mong Institute of Nano Science and Technology, and Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction, The Hong Kong University of Science and Technology, Clear Water Bay

DOI: https://doi.org/10.1038/s41467-020-16119-6
Journal volume & issue: Vol. 11, no. 1
pp. 1 – 14

Abstract

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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.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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