广西师范大学学报（自然科学版）2024，Vol.42Issue(5)：141-149,9.DOI:10.16088/j.issn.1001-6600.2024032001
基于密度泛函理论的团簇Co2Mo2P3催化性质研究
Catalytic Properties of Co2Mo2P3 Cluster Analyzed by Density Functional Theory
摘要
Abstract
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.关键词
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Key words
Co2Mo2P3 cluster/density functional theory/front-line tracks/catalytic properties/state density/energy gap/Koopmans'theorem分类
化学化工引用本文复制引用
吴庭慧,方志刚,刘立娥,宋静丽,宋嘉..基于密度泛函理论的团簇Co2Mo2P3催化性质研究[J].广西师范大学学报（自然科学版）,2024,42(5):141-149,9.基金项目
国家自然科学基金重点项目(51634004) （51634004）
国家级大学生创新创业训练计划项目(202310146026,202310146027,202310146025) （202310146026,202310146027,202310146025）
