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首页> 外文期刊>ACS applied materials & interfaces >Anisotropic Electronic Characteristics, Adsorption, and Stability of Low-Index BiVO4 Surfaces for Photoelectrochemical Applications
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Anisotropic Electronic Characteristics, Adsorption, and Stability of Low-Index BiVO4 Surfaces for Photoelectrochemical Applications

机译：用于光电化学应用的低指数BIVO4表面的各向异性电子特性，吸附和稳定性

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摘要

Many experimental results reveal different activities among different low-index surfaces of photocatalysts. The current investigation focuses on the theoretical understanding of the electronic characteristics, surface activity, and stability of different low-index surfaces of BiVO4 toward water splitting-using first-principle calculations. The results indicate that BiVO4 has four types of low-index surfaces, namely, (0I0)T1, (010)T2, (110)1'1, and ((1) over bar 11)T1. The different band edge potentials of the surfaces, resulting from the variation of the electrostatic potential, lead to a higher oxidation ability for (010)T1 and (010)1'2 than for (110)T1 and ((1) over bar 11)T1 surfaces. The electrons prefer to accumulate on (010)T1 and (010)T2 surfaces, whereas holes like to accumulate on (110)T1 and ((1) over bar 11)T1 surfaces during, a photocatalytic process. Moreover, investigation on the adsorbed intermediates during the water-splitting, process indicates that the oxygen evolution reaction on BiVO4 surfaces is mainly dominated by the reaction OH* -* 0* + H+ + e(-), and (110)T1 and (1-14)T1 surfaces are energetically more favorable as photoanodes for water splitting than (010)11 arid (010)T2. Furthermore, the BiVO4 surface as photoanodes tend to be=,unstable and can easily be corroded with or without the presence "of an oxidative environment, however, there is an exception for the BiVO4 (010)T1 and (010)T2 surfaces, which are thermodynamically stable in the solution when there are no strong oxidative species. These results provide important insights into the anisotropy behaviors among low-index surfaces of BiVO4 for photocatalytic reactions.
机译：许多实验结果显示了不同低折射率的光催化剂的不同活动。目前的调查侧重于理论上了解电子特性，表面活性和BIVO4不同低折射率表面朝向水分裂的稳定性的第一原理计算。结果表明，BIVO4具有四种类型的低折射率表面，即（0i0）T1，（010）T2，（110）1'1和（（1）上方的条形图11）T1。表面的不同频带边缘电位，由静电电位的变化导致（010）T1和（010）1'2的较高的氧化能力而不是（110）T1和（（1）上方11 ）T1表面。电子更喜欢在（010）T1和（010）T2表面上积聚，而孔中的孔如在光催化过程期间在（110）T1和（（1）上）T1表面上。此外，对水分解过程中吸附中间体的研究表明，Bivo4表面上的氧气进化反应主要由反应哦* 0 * + H + + e（ - ）和（110 ）T1和（1-14）T1表面具有比（010）11的水分分裂的光阳极更有利的更有利。此外，Bivo4表面作为光阳极倾向于是=，不稳定并且可以容易地用或没有氧化环境的存在腐蚀，然而，BIVO4（010）T1和（010）T2表面存在异常当没有强氧化物种时，在溶液中是热力学稳定的。这些结果在BIVO4的低折射率表面进行光催化反应中的各向异性行为提供了重要的见解。

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