Origin of H2 Formation on Perfect SrTiO3 (001) Surface: A First-principles Study,The Journal of Physical Chemistry C

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Origin of H2 Formation on Perfect SrTiO3 (001) Surface: A First-principles Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-06-04 00:00:00 , DOI: 10.1021/acs.jpcc.8b03685
Yi Yang ₁ , Chen-Sheng Lin ₂ , Wen-Dan Cheng ₂ , Chao Liu ₁ , Tong-Xiang Liang ₁

Affiliation

We systematically investigate saturated adsorption of H atoms on the SrTiO₃ (001) surface to reveal the origin of H₂ molecule formation using density functional theory methods. We find that H atoms prefer to adsorb on O sites at low coverage, while adsorbing on Ti sites at higher coverage. Interestingly, H on O sites and H on neighboring Ti sites (H_Ti) dimerize to form H₂ molecules provided that enough electrons are doped in the conduction bands of SrTiO₃. Bader charges and electronic structures show that negatively charged H_Ti plays a decisive role in the formation of H₂. Both calculated hydrogen coverage and electron density at saturated adsorption are in good agreement with experimental values. Our results provide an illuminating instance of H₂ formation on perfect oxide surface, which shall pave the way to further understanding the detailed mechanism of H₂ evolution on more complex oxide surfaces.

中文翻译：

完美SrTiO ₃（001）表面上H ₂形成的起源：第一性原理研究

我们使用密度泛函理论方法系统地研究了H原子在SrTiO ₃（001）表面上的饱和吸附，以揭示H ₂分子形成的起源。我们发现H原子更喜欢吸附在低覆盖率的O位上，而吸附在较高覆盖率的Ti位上。有趣的是，只要在SrTiO ₃的导带中掺杂了足够的电子，O位置的H和相邻的Ti位置的H（H _Ti）就会二聚形成H ₂分子。较差的电荷和电子结构表明，带负电的H _Ti在H ₂的形成中起决定性作用。饱和吸附下的氢覆盖率和电子密度均与实验值吻合良好。我们的结果提供了在完美的氧化物表面上形成H _2的例证，这将为进一步理解在更复杂的氧化物表面上形成H ₂的详细机理铺平道路。

更新日期：2018-06-04

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