Water molecule adsorption properties on the BiVO4(100) surface
Water molecule adsorption properties on the BiVO4(100) surface
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DOI：
10.1021/jp0555100
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发表时间：
2006-05-11
影响因子：
3.3
通讯作者：
Boero, M
中科院分区：
文献类型：
--
作者：
Oshikiri, M;Boero, M
BiVO4表面的吸水性能引起了人们的广泛关注，因为该系统是一种很有前途的光催化剂，可以在可见光范围内工作。这激发了本研究通过第一性原理分子动力学的研究，揭示了H2O分子在五倍Bi位点被分子吸附，而不是解离，吸附能接近0.58 eV/分子。水吸附后，体系的带隙略有缩小（约0.2 eV），从体晶中非常接近Bi- o键的小Bi- o -水平衡距离（约2.6-2.8埃）可以推断，属于被吸附到Bi位的水分子的氧原子可能被氧化。水在Bi位点吸附时，h -水与还原位点V之间的距离比在V位点吸附时要大，说明质子还原过程可能受到抑制。
The water absorption properties at the surface of BiVO4 are attracting a great deal of attention because the system is a promising candidate as a photocatalyst operating in the visible light range. This has motivated the present investigation via first principles molecular dynamics, which has revealed that a H2O molecule is adsorbed molecularly, instead of dissociatively, at the fivefold Bi site with an adsorption energy of similar to 0.58 eV/molecule. The band gap of the system shrinks slightly ( by similar to 0.2 eV) upon water adsorption and it is likely that oxygen atoms belonging to the adsorbed water molecules to the Bi sites are oxidized, as inferred by the small Bi-O-water equilibrium distance ( similar to 2.6-2.8 angstrom) very close to the Bi-O bond in the bulk crystal. In the case of water adsorption at a Bi site, the distance between H-water and V, which is a reduction site, is larger than in the case of adsorption at a V site, indicating that the proton reduction processes may be suppressed.