| Issue |
MATEC Web Conf.
Volume 358, 2022
3rd International Symposium on Mechanics, Structures and Materials Science (MSMS 2022)
|
|
|---|---|---|
| Article Number | 01058 | |
| Number of page(s) | 4 | |
| DOI | https://doi.org/10.1051/matecconf/202235801058 | |
| Published online | 19 May 2022 | |
Theory study of H2O adsorbed TiO2 (110) surface: structural and electronic properties
1 Department of Applied Physics, School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, People’s Republic of China
2 School of Sciences and Research Center for Advanced Computation, Xihua University, Chengdu 610039, People’s Republic of China
3 Key Laboratory of Green Chemistry & Technology of Ministry of Education, Sichuan University, Chengdu 610064, People’s Republic of China
* Corresponding author: zhongsiying68@163.com
There are three main crystal forms of TiO2 in nature: rutile, anatase and brookite. In this paper, the GGA-PBE method of density functional theory was used to study the H2O molecules adsorbed (110) surface of these three kinds of titanium dioxide. H2O molecules tend to polymerize into dimmers due to the increase of H-O bond length on the surface of rutile than anatase. The lowest adsorption energies of H2O molecules adsorbed on these three structures are −5.479, −0.085 and 4.278 eV, respectively. H2O molecule is most likely to be adsorbed on the (110) surface of anatase. As for H2O molecules adsorbed in the (110) surface of these structures, rutile exhibits the smallest changes of both host TiO2 and H2O molecules.
Key words: TiO2 / DFT / Density of states / Adsorption energy
© The Authors, published by EDP Sciences, 2022
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