Investigating the catalytic activity of Mgn (n = 4–8) clusters for the hydrogen evolution reaction using density functional theory

To efficiently desorb H2, pure Mgn (n = 4–8) clusters were chosen for the hydrogen evolution reaction with H2O. At the PBE0/def2‐TZVP level and the PBE0‐D3/def2‐TZVP level, the lowest energy structures of Mgn (n = 4–8) clusters and the most stable structures of Mgn@H2O (n = 4–8) complexes were searc...

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Veröffentlicht in:	International journal of quantum chemistry 2024-05, Vol.124 (9), p.n/a
Hauptverfasser:	Jiang, Jing, Shi, Shunping, Zhao, Xiaofeng, Duan, Zhanjiang, Hu, Jiabao, Tang, Leilei, Yang, Ruixiao, Yang, Jing
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalytic activity Clusters Density functional theory Function analysis hydrogen evolution reaction Hydrogen evolution reactions IRI analysis NPA analysis Reaction mechanisms
Online-Zugang:	Volltext
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