Cl2和O2在TiC(100)表面共吸附行为的密度泛函理论分析OA北大核心CSTPCD

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.