Dissociation behavior of water molecules on defect-free and defective rutile TiO2 (101) surfaces

被引:6
作者
Malali, Sanaz [1 ]
Foroutan, Masumeh [1 ]
机构
[1] Univ Tehran, Coll Sci, Sch Chem, Dept Phys Chem, Tehran, Iran
关键词
Water; TiO2 (101); Dissociation; Defective TiO2; Reax force field; REACTIVE FORCE-FIELD; DYNAMICS SIMULATIONS; TIO2(110) SURFACE; ADSORPTION; OXYGEN; NO; HYDROGEN; VACUUM;
D O I
10.1016/j.apsusc.2018.06.275
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the current investigation, reactive molecular dynamics simulation has been used to study and compare the dissociation behavior of water molecules on defect-free and defective ruffle TiO2 (1 0 1) surface. According to the contour map for a water molecule on the TiO2 (1 0 1) surface, water molecules have proven to dissociate around 20 times faster in the defective surface rather than defect-free surface. In the presence of defects, the oxygen atoms near the defects have lower electrostatic potentials and therefore higher reactivity which adsorption of molecules to the defects and their vicinity increases while for the defect-free surface, water molecules are adsorbed like clusters and exhibit lower dispersion. Also investigation of the density profile has proven water molecules have better dispersion through the defective surface. Namely, presence of defects leads water molecules to be adsorbed at different spots through the surface. In addition to the density profile, dissociation of water molecules to hydroxyl groups and respective diffusion of hydrogen atoms into the surface (down to the second sub-layer) has been undertaken through inspection of contours for water molecules in the defective surface throughout the simulations.
引用
收藏
页码:295 / 302
页数:8
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