Bi $_2$ WO PDMATHAAC和Bi $_2$ MoO $_6$层状光催化剂的电压依赖性重构及其对水裂解电荷分离的影响
Voltage-dependent reconstruction of layered Bi$_2$WO$_6$ and Bi$_2$MoO$_6$ photocatalysts and its influence on charge separation for water splitting
摘要：
我们研究了层状铋氧化物Bi $_2$ WO $_6$和Bi $_2$ MoO $_6$光催化剂的表面稳定性，它们属于Aurivillius（Bi $_2$ A $_{n-1}$ B $_{n}$ O $_{3n+3}$）钙钛矿系列，并且由于Bi 6s和6p轨道诱导的有利的电子杂化而被提出作为有效的可见光吸收剂。我们提出了一个牛顿-拉夫森优化的电荷分布在半导体-溶液界面使用自洽连续溶剂化（SCCS）模型来描述的水环境的影响。我们的分析提供了一个描述下的控制pH值和施加的电压的带电界面，并提供了一个分子的解释竞争的结构和电气因素的基础上的小平面依赖的光催化活性的层状双$_2$ A $_{n-1}$ B $_{n}$ O $_{3n+3}$化合物。
英文摘要：
We study the surface stability of the layered bismuth-oxide Bi$_2$WO$_6$ and Bi$_2$MoO$_6$ photocatalysts, which belong to the series of Aurivillius (Bi$_2$A$_{n-1}$B$_{n}$O$_{3n+3}$) perovskites and have been proposed as efficient visible-light absorbers, due to favorable electronic hybridization induced by the Bi 6s and 6p orbitals. We present a Newton--Raphson optimization of the charge distribution at the semiconductor--solution interface using the self-consistent continuum solvation (SCCS) model to describe the influence of the aqueous environment. Our analysis provides a description of the charged interface under controlled pH and applied voltage, and offers a molecular interpretation of the competing structural and electrical factors that underlie the facet-dependent photocatalytic activity of layered Bi$_2$A$_{n-1}$B$_{n}$O$_{3n+3}$ compounds.
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