Ab Initio Molecular Dynamics Study of H2 Dissociation Mechanisms on Cu13 and Defective Graphene-supported Cu13 Clusters: Active Sites, Energy Barriers and Adsorption States.

Li, Yueru; Wang, Dunyou

Ab Initio Molecular Dynamics Study of H₂ Dissociation Mechanisms on Cu₁₃ and Defective Graphene-supported Cu₁₃ Clusters: Active Sites, Energy Barriers and Adsorption States.

Li, Yueru; Wang, Dunyou.

Afiliação

Li Y; College of Physics and Electronics, Shandong Normal University, Jinan, 250014, Shandong, China.
Wang D; College of Physics and Electronics, Shandong Normal University, Jinan, 250014, Shandong, China.

Chemphyschem ; 24(19): e202300369, 2023 Oct 04.

Article em En | MEDLINE | ID: mdl-37439149

Palavras-chave

H2 dissociation; ab initio calculations; barrier height; chemisorption; molecular dynamics

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article