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

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-supporte...

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Autores principales:	Md Delowar Hossain, Yufeng Huang, Ted H. Yu, William A. Goddard III, Zhengtang Luo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/7f75fefc22db475a9d1426ce9fe0517a
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spelling	oai:doaj.org-article:7f75fefc22db475a9d1426ce9fe0517a2021-12-02T17:32:43ZReaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics10.1038/s41467-020-16119-62041-1723https://doaj.org/article/7f75fefc22db475a9d1426ce9fe0517a2020-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-16119-6https://doaj.org/toc/2041-1723Single 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.Md Delowar HossainYufeng HuangTed H. YuWilliam A. Goddard IIIZhengtang LuoNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-14 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Md Delowar Hossain Yufeng Huang Ted H. Yu William A. Goddard III Zhengtang Luo Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
description	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.
format	article
author	Md Delowar Hossain Yufeng Huang Ted H. Yu William A. Goddard III Zhengtang Luo
author_facet	Md Delowar Hossain Yufeng Huang Ted H. Yu William A. Goddard III Zhengtang Luo
author_sort	Md Delowar Hossain
title	Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
title_short	Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
title_full	Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
title_fullStr	Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
title_full_unstemmed	Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics
title_sort	reaction mechanism and kinetics for co2 reduction on nickel single atom catalysts from quantum mechanics
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/7f75fefc22db475a9d1426ce9fe0517a
work_keys_str_mv	AT mddelowarhossain reactionmechanismandkineticsforco2reductiononnickelsingleatomcatalystsfromquantummechanics AT yufenghuang reactionmechanismandkineticsforco2reductiononnickelsingleatomcatalystsfromquantummechanics AT tedhyu reactionmechanismandkineticsforco2reductiononnickelsingleatomcatalystsfromquantummechanics AT williamagoddardiii reactionmechanismandkineticsforco2reductiononnickelsingleatomcatalystsfromquantummechanics AT zhengtangluo reactionmechanismandkineticsforco2reductiononnickelsingleatomcatalystsfromquantummechanics
_version_	1718380198425001984

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

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