Ab Initio Molecular Dynamics Study of H<sub>2</sub> Dissociation Mechanisms on Cu<sub>13</sub> and Defective Graphene-supported Cu<sub>13</sub> Clusters: Active Sites, Energy Barriers and Adsorption States. | Chemphyschem;24(19): e202300369, 2023 Oct 04. | MEDLINE

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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.

Affiliation

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 in En | MEDLINE | ID: mdl-37439149

Key words

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

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Chemphyschem Journal subject: BIOFISICA / QUIMICA Year: 2023 Document type: Article Affiliation country: China Country of publication: Germany

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Chemphyschem Journal subject: BIOFISICA / QUIMICA Year: 2023 Document type: Article Affiliation country: China Country of publication: Germany