| 刘立娥,方志刚.化学通报,2022,85(7):876-883. |
| 团簇CrPS4催化性质研究 |
| Study on the Catalytic Properties of Cluster CrPS4 |
| 投稿时间：2021-11-04 修订日期：2021-12-12 |
| DOI： |
| 中文关键词: 团簇 催化 密度泛函 反应活性 |
| 英文关键词:cluster catalysis density functional theory reaction activity |
| 基金项目:国家自然科学基金项目（基金项目号） |
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| 中文摘要: |
| 为了探究团簇CrPS4的催化反应活性，研究其在催化方面的潜能，本文根据拓扑学原理，利用密度泛函理论，采用B3LYP泛函和def2-tzvp基组，分析了该团簇16种稳定构型的贡献率、费米能级、能隙差、态密度等方面的数据，得出以下结论：在这16种构型中，构型5(2)的能隙差最小，电子最容易发生跃迁。构型5(2)和构型4(2)的催化反应活性较强，值得深入研究。团簇CrPS4失电子能力要略强于得电子能力，S对HOMO-LUMO轨道的贡献率最大，分别为66.98%和63.93%，Cr、P原子次之，S为此团簇潜在的反应活性位点。本文丰富了团簇CrPS4在催化方面的研究内容，为以后的应用提供了理论基础。 |
| 英文摘要: |
| In order to explore the catalytic activity of the cluster CrPS4 and study its potential in catalysis, this paper analyzes 16 stable structures of the cluster based on the principles of topology and density functional theory, using B3LYP functional and def2-tzvp group. According to the data on the contribution rate, Fermi level, energy gap difference, density of states, etc., the following conclusions are drawn: Among the 16 configurations, the energy gap difference of configuration 5(2) is the smallest, and electrons are most likely to transit. The catalytic reaction activity of configuration 5(2) and configuration 4(2) is relatively strong, which is worthy of in-depth study. The ability of cluster CrPS4 to lose electrons is slightly stronger than that of gaining electrons. S has the largest contribution rate to the HOMO-LUMO orbitals, 66.98% and 63.93%, respectively, followed by the Cr and P atoms. S is the potential reactive site of the cluster. This article enriches the research content of cluster CrPS4 in catalysis, and provides a theoretical basis for future application. |
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