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A theoretical study on the mechanism of photocatalytic oxygen evolution on BiVO_4 in aqueous solution

机译：水溶液中BiVO_4光催化氧析出机理的理论研究

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摘要

The oxygen evolution reaction (OER) is regarded as one of the key issues in achieving efficient photocatalytic water splitting. Monoclinic scheelite BiVO_4 is a visible-light-responsive semiconductor which has proved to be effective for oxygen evolution. Recently, the synthesis of a series of monoclinic BiVO_4 single crystals was reported, and it was found that the (010), (110), and (011) facets are highly exposed and that the photocatalytic O_2 evolution activity depends on the degree of exposure of the (010) facets. To explore the properties of and photocatalytic water oxidation reaction on different facets, DFT calculations were performed to investigate the geometric structure, optical properties, electronic structure, water adsorption, and the whole OER free-energy profiles on BiVO_4 (010) and (011) facets. The calculated results suggest both favorable and unfavorable factors for OER on the (010) and the (011) facets. Due to the combined effects of the above-mentioned factors, different facets exhibit quite different photocatalytic activities.
机译：氧气析出反应（OER）被认为是实现有效的光催化水分解的关键问题之一。单斜白钨矿BiVO_4是可见光响应型半导体，已被证明对氧气的释放有效。近年来，报道了一系列单斜BiVO_4单晶的合成，发现（010），（110）和（011）面高度暴露，并且光催化O_2的析出活性取决于暴露程度。 （010）个方面中的一个。为了探索水在不同方面的性质和光催化水氧化反应，进行了DFT计算以研究BiVO_4（010）和（011）的几何结构，光学性质，电子结构，水吸附以及整个OER自由能分布方面。计算结果表明在（010）和（011）面上OER的有利和不利因素。由于上述因素的综合作用，不同的方面表现出完全不同的光催化活性。

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