The oxidation reaction of O2 adsorbed at different sites of Ti (010) surface was simulated by density functional theory. The most common sites of Top, LB and SB were selected to study the surface adsorption and reaction of oxygen molecules, and the adsorption energy, geometric structure and electronic structure of all sites were analyzed. SB site is the most stable adsorption site. There is hybridization between the 2s and 2p orbitals of O2 molecule and the 4s/3p/3d orbitals of Ti atom, which will lead to the energy reduction of Ti (010) surface, and eventually lead to the transformation of surface structure and crystal type The adsorption at the LB/SB sites are more likely to lead to the hybridization of the O2 molecule and the electron orbitals of the superlayer and sublayer of the titanium substrates than that at the Top site.
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