首页|基于密度泛函理论的团簇Co2Mo2P3催化性质研究

基于密度泛函理论的团簇Co2Mo2P3催化性质研究

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  • 国家科技期刊平台
  • NETL
  • NSTL
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基于拓扑学原理和密度泛函理论,本文探究团簇Co2Mo2P3的催化反应作用机理及其活性产生的原因,使用Gaussian09程序,在B3LYP/Lanl2dz水平下,对团簇的初始构型进行全参数优化和运算分析.对Co2Mo2P3中各个原子对其HOMO和LUMO轨道的贡献进行研究,得到Co对其前线轨道的贡献率为53.511％、59.013％,Co原子在该团簇中是潜在的活性位点.通过观察态密度图和HOMO-LUMO图,发现Co原子是引起费米能量级两边峰值的主要因素.进一步的能隙差和库普曼斯定理分析显示,构型1(4)和3(4)具有较强的得失电子能力,并且拥有比其他构型更强的催化活性,这些结果为深入理解团簇Co2Mo2P3的催化性能提供了有力支持.本研究的发现为团簇Co2Mo2P3在催化反应中的应用机制和活性产生的原因提供了重要理论依据,为进一步优化催化性能,设计高效催化剂提供了有益参考.
Catalytic Properties of Co2Mo2P3 Cluster Analyzed by Density Functional Theory
Based on topological principles and density functional theory,the catalytic reaction mechanism and the reasons behind the activity of the Co2Mo2P3 cluster were investigated.Using the Gaussian09 program at the B3LYP/Lanl2dz level,full parameter optimization and computational analysis of the cluster's initial configuration were performed.Through an analysis of the contributions of each atom in the Co2Mo2P3 cluster to the HOMO and LUMO orbitals,we found that the Co atoms contribute 53.511％and 59.013％to the frontier orbitals,indicating their potential as active sites in the cluster.Additionally,observations of the density of states and HOMO-LUMO plots revealed that the Co atoms played a significant role in generating the peaks in the Fermi energy levels.Further analysis of the energy gap and Koopmans'theorem showed that configurations 1(4)and 3(4)had strong electron-gaining and electron-donating capabilities,respectively,and possess higher catalytic activity compared with other configurations.These results provide robust support for a deeper understanding of the catalytic performance of the Co2Mo2P3 cluster.The findings of this study offer essential theoretical insights into the catalytic reaction mechanism and activity generation of the Co2Mo2P3 cluster,providing valuable references for further optimizing catalytic performance and designing efficient catalysts.

Co2Mo2P3 clusterdensity functional theoryfront-line trackscatalytic propertiesstate densityenergy gapKoopmans'theorem

吴庭慧、方志刚、刘立娥、宋静丽、宋嘉

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辽宁科技大学化学工程学院,辽宁鞍山 114051

团簇Co2Mo2P3 密度泛函理论 前线轨道 催化性质 态密度 能隙差 库普曼斯定理

国家自然科学基金重点项目国家级大学生创新创业训练计划项目国家级大学生创新创业训练计划项目国家级大学生创新创业训练计划项目

51634004202310146026202310146027202310146025

2024

10.16088/j.issn.1001-6600.2024032001

广西师范大学学报(自然科学版)
广西师范大学

广西师范大学学报(自然科学版)

CSTPCD北大核心
影响因子：0.448
ISSN：1001-6600
年,卷(期)：2024.42(5)