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.

中文翻译：

---

氢等离子体有利于锐钛矿型TiO2（001）表面的改性，并具有令人满意的水分解性能

我们证明当二氧化钛${}_2$锐钛矿（001）暴露于氢等离子体中，原始表面终止变得不利于另一个略微修饰的表面。在此改性表面上，最顶层的TiO${}_2$层完好无损，但与最底层没有对齐。然而，改性表面在暴露于日光下具有显着改善的将水分解的能力。通过对水分解反应的显式计算，我们表明，存在于原始表面上的能垒在改性表面上不存在。相对于原始表面，表面的价带最大值增加，这是调节TiO中带隙的有利方法${}_2$ 太阳光谱。