Density functional theory of adsorption of O2 on Ti (010) surface

Shanqisong Huang

doi:10.1117/12.3025776

8 April 2024 Density functional theory of adsorption of O₂ on Ti (010) surface

Shanqisong Huang

Proceedings Volume 13090, International Conference on Computer Application and Information Security (ICCAIS 2023); 1309006 (2024) https://doi.org/10.1117/12.3025776
Event: International Conference on Computer Application and Information Security (ICCAIS 2023), 2023, Wuhan, China

Abstract

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.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Shanqisong Huang "Density functional theory of adsorption of O₂ on Ti (010) surface", Proc. SPIE 13090, International Conference on Computer Application and Information Security (ICCAIS 2023), 1309006 (8 April 2024); https://doi.org/10.1117/12.3025776

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