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    Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory

    To investigate the hydrogen evolution ability of the cluster ConMoS (n = 1–5), this paper based on density functional theory, using the B3LYP generalization and def2-TZVP basis set. In this paper, the cluster was...

    Zhi-Yao Wang, Zhi-Gang Fang, Jie Wang, Zhi-Long Mao… in Theoretical Chemistry Accounts (2022)