密度泛函理论
催化作用
化学
氢
计算化学
物理化学
热力学
物理
有机化学
作者
Jing Jiang,Shunping Shi,Xiaofeng Zhao,Zhanjiang Duan,Jiabao Hu,Leilei Tang,Ruidong Yang,Jing Yang
摘要
Abstract To efficiently desorb H 2 , pure Mg n ( n = 4–8) clusters were chosen for the hydrogen evolution reaction with H 2 O. At the PBE0/def2‐TZVP level and the PBE0‐D3/def2‐TZVP level, the lowest energy structures of Mg n ( n = 4–8) clusters and the most stable structures of Mg n @H 2 O ( n = 4–8) complexes were searched in the local region. The transition state was predicted, and then the hydrogen evolution reaction channel was obtained by using the intrinsic reaction coordinate (IRC) to confirm the transition state. To better analyze the hydrogen reaction mechanism, the character of Mg n @H 2 O ( n = 4–8) complexes and Mg n O ( n = 4–8) clusters, as well as the atomic charge change trend, were investigated using interaction region indicator function analysis (IRI) and natural population analysis (NPA). The reaction effect of Mg 4 cluster and H 2 O is the worst. The energy barrier does, however, progressively lower as the cluster atom count rises, improving the reaction effect.
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