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首页> 外文期刊>Catalysis science & technology >The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: a density functional theory investigation
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The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: a density functional theory investigation

机译：完整的硫化氢的反应机理脱硫的锐钛矿二氧化钛表面(001):密度泛函理论调查

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摘要

The complete reaction mechanism of H2S desulfurization on anatase TiO2 (001) surface was elucidated using the plane-wave based density functional theory (DFT) method. The reaction starts from the dissociative adsorption of H2S on the TiO2 surface. Subsequently, two competitive routes, H2O and H-2 formation, were investigated. The activation barriers for H2O formation range from 11 to 13 kcal mol(-1), whereas those for H-2 formation are extremely high in the range of 67-87 kcal mol(-1). On the basis of the activation energy barriers, the results indicate that the anatase TiO2 (001) is very active for H2S desulfurization to produce H2O, resulting in S-substitution at the O(2)c sites on the TiO2 (001) surface. Electronic charge analyses indicate that S-doping onto the TiO2 surface can enhance the photocatalytic activity of TiO2 by reducing its band gap. In addition, by comparison with other metal oxide catalysts, such as TiO2 (101), CeO2 (111), CeO2 (101), ZnO (1010) and alpha-Fe2O3 (0001), we found that TiO2 (001) is the most promising catalyst for H2S desulfurization.
机译：完整的硫化氢的反应机理脱硫对锐钛矿二氧化钛(001)表面阐明使用基于平面波的密度泛函理论(DFT)方法。从硫化氢的解离吸附二氧化钛表面。路线,水和2形成调查。水形成的活化障碍范围从11到13千卡摩尔(1),而2的水平形成非常高的范围67 - 87千卡摩尔(1)。活化能障碍,结果表明锐钛矿二氧化钛(001)是非常活跃的硫化氢脱硫生产水,导致S-substitution在c O(2)网站上的二氧化钛(001)表面。表明S-doping在二氧化钛表面能提高二氧化钛的光催化活性减少其带隙。与其他金属氧化物催化剂,如二氧化钛(101)、CeO2(111)、CeO2 (101), ZnO(1010年)和alpha-Fe2O3(0001),我们发现二氧化钛(001)最有前途的H2S的催化剂脱硫。

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