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Theoretical Investigation of HER Mechanism Using Density Functional and Ab Initio Calculations
Bulletin of the Korean Chemical Society ( IF 2.3 ) Pub Date : 2021-07-20 , DOI: 10.1002/bkcs.12368
Rory Ma 1 , Kiryong Hong 2
Affiliation  

The quantum calculation gives the insight of reaction mechanism in chemistry. In this work, we predict hydrogen evolution reaction (HER) mechanism in Ni(abt)2 (abt = 2-aminobenzenethiolate) catalyst. Using density functional theory (DFT) and coupled-cluster singles, doubles and perturbative triples (CCSD(T)) methods, we demonstrate the potential energy surface (PES) for the HER reaction result with two intermediate states (IM) and transition states (TS). Our result shows that the hydrogen atoms are migrated to Ni atom one by one from each of two amino groups. It indicates that the HER reaction in Ni(abt)2 occurs following the ligand-assisted metal-centered H2 production. Finally, two hydrogen atoms are merged in Ni atom site which generates hydrogen molecule. This would be meaningful prediction to understand the role of metal catalyst in HER reaction pathway.

中文翻译:

使用密度泛函和 Ab Initio 计算对 HER 机制的理论研究

量子计算提供了对化学反应机理的洞察。在这项工作中,我们预测了 Ni(abt) 2 (abt = 2-氨基苯硫醇盐) 催化剂中的析氢反应 (HER) 机制。使用密度泛函理论 (DFT) 和耦合簇单重、双重和微扰三重 (CCSD(T)) 方法,我们证明了具有两个中间态 (IM) 和过渡态 (IM) 的 HER 反应结果的势能面 (PES)( TS)。我们的结果表明,氢原子从两个氨基中的每一个一个一个地迁移到 Ni 原子。这表明Ni(abt) 2中的HER反应发生在配体辅助的金属中心H 2 之后。生产。最后,两个氢原子在 Ni 原子位置合并,产生氢分子。这对于理解金属催化剂在 HER 反应途径中的作用将是有意义的预测。
更新日期:2021-07-20
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