Hydrogen interaction with the anatase TiO2(101) surface
Hydrogen interaction with the anatase TiO2(101) surface
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DOI：
10.1039/c2cp42288c
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发表时间：
2012-01-01
影响因子：
3.3
通讯作者：
Selloni, Annabella
中科院分区：
文献类型：
--
作者：
Aschauer, Ulrich;Selloni, Annabella
采用密度泛函理论研究了氢原子与TiO 2（101）面的相互作用，计算中采用了标准的半局域泛函和原位库仑排斥项.我们调查的能量不同的吸附配置在表面和地下网站和不同的覆盖率，从低到一个单层，以及不同的网站和重组H-2解吸障碍之间的扩散途径。虽然H-2解吸是能量上最有利的过程，H到地下的扩散被发现是至少同样有利的动力学。研究还表明，还原态硅表面亚表面氧空位是氢原子的有利吸附位。
The interaction of atomic hydrogen with the majority (101) surface of anatase TiO2 is studied using density functional theory calculations both with a standard semi-local functional and with the inclusion of on-site Coulomb repulsion terms. We investigate the energetics of different adsorption configurations at surface and subsurface sites and different coverages, from low to one monolayer, as well as diffusion pathways among the different sites and recombinative H-2 desorption barriers. While H-2 desorption is the energetically most favorable process, the diffusion of H into the subsurface is found to be at least equally favorable kinetically. It is further shown that subsurface oxygen vacancies on reduced anatase are favorable adsorption sites for hydrogen atoms.