Hydrogen plasma favored modification of anatase TiO2 (001) surface with desirable water splitting performance
Hydrogen plasma favored modification of anatase TiO2 (001) surface with desirable water splitting performance
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DOI：
10.1103/physrevmaterials.4.075801
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发表时间：
2020-07
影响因子：
3.4
通讯作者：
M. Lei;Sinisa Coh
中科院分区：
文献类型：
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作者：
M. Lei;Sinisa Coh
我们表明，当TiO $_2 $x2（001）暴露于氢等离子体时，原始的表面终止变得不利于另一个稍微改性的表面。在该改性表面上，最上面的TiO_2层是完整的，但与底层不配准。然而，改性表面在暴露于阳光下具有显著改善的分解水的能力。我们表明，通过明确的水裂解反应的计算，存在于一个原始的表面上的能量障碍是不存在的改性表面。表面的价带最大值相对于原始表面升高，这是调节TiO_2中的带隙以适应太阳光谱的有利方式。
We show that when TiO$_2$ anatase (001) is exposed to hydrogen plasma that the pristine surface termination becomes unfavorable to another, slightly modified, surface. On this modified surface the topmost TiO$_2$ layer is intact but out of registry with the bottom layers. Nevertheless, the modified surface has significantly improved ability to split water under exposure to sunlight. We show by explicit calculation of the water splitting reaction that the energy barrier that exists on a pristine surface is not present on the modified surface. The valence band maximum of the surface is raised relative to the pristine surface, which is a favorable way of adjusting the band gap in TiO$_2$ to the solar spectrum.