高等学校化学学报2024，Vol.45Issue(4)：54-62,9.DOI:10.7503/cjcu20230497
Cl2和O2在TiC(100)表面共吸附行为的密度泛函理论分析
Density Functional Theory Analysis of Coadsorption Behavior of Cl2 and O2 on TiC(100)Surface
摘要
Abstract
Based on the first-principles ab initio calculation method of density functional theory(DFT),the coadsorption model of Cl2 and O2 molecules on the TiC(100)intact surface was established.The reaction mechanism of Cl2 and O2 molecules on the TiC(100)intact surface was studied by analyzing adsorption energy,charge density,partial density of states(PDOS)and other parameters.And it was found that the dissociated Cl and O atoms bond with the TiC(100)surface atoms,thus breaking the Ti—C bond.The Cl2 molecule acts as an electron acceptor during the adsorption process,obtaining electrons contributed by the Ti atom that bonds with it,and the O2 molecule also acts as an electron acceptor during the adsorption process,obtaining electrons contributed by the C atom.On the surface of TiC(100),the number of electrons occupied in the bonding orbitals of Ti—C decreases,and the number of electrons occupied in the antibonding orbitals increases,which indicates the bonding between Ti and C atoms is weakened.At the same time,Ti3d has orbital overlapping hybridization with Cl3s and Cl3p,and there are strong formant peaks in O2p and C2p orbits,and Cl and O atoms interact strongly with TiC surfaces.关键词
碳化钛/吸附行为/氯气/氧气/密度泛函理论Key words
Titanium carbide/Adsorption behavior/Chlorine gas/Oxygen/Density functional theory分类
化学化工引用本文复制引用
陈荣,温良英,岳东,杨仲卿..Cl2和O2在TiC(100)表面共吸附行为的密度泛函理论分析[J].高等学校化学学报,2024,45(4):54-62,9.基金项目
国家自然科学基金(批准号:51974046)资助. Supported by the National Natural Science Foundation of China(No.51974046). （批准号:51974046）
