论文标题
$β$ -MN $ _2 $ v $ _2 $ o $ _7 $ _7 $/$β$ -CU $ -CU $ _2 $ v $ _2 $ _2 $ o $ o $ _7 $实心解决方案用于光催化水，
Suitability of $β$-Mn$_2$V$_2$O$_7$/$β$-Cu$_2$V$_2$O$_7$ solid solutions for photocatalytic water-splitting
论文作者
论文摘要
pyrovanates $β$ -MN $ _2 $ v $ _2 $ o $ _7 $和$β$ -cu $ _2 $ _2 $ v $ _2 $ o $ $ _7 $先前已作为水分拆分的光阳极材料进行了研究。但是，他们俩都没有发现足够活跃。在这项工作中，我们通过密度功能理论计算来预测这两种结构相似的旋转植物的实心溶液的特性，以探索其带状结构对水分裂的适用性并评估其易于合成。我们预测，将高达20 \％Cu或Mn替换为$β$ -MN $ _2 $ _2 $ _2 $ _2 $ o $ _7 $和$β$ -MN $ _2 $ _2 $ v $ _2 $ _2 $ o $ $ _7 $分别导致了乐队差距的范围，在以前的情况下，在实验中确认了uvisspempopy，这是在实验中确认的。但是，在中间组成范围内的固体溶液的计算产生了几乎恒定的带隙。此外，我们预测具有较高替代水平的固体溶解越来越难以合成，这意味着替代水平较低的固体解决方案在频带间隙和易于合成方面最相关。
The pyrovanadates $β$-Mn$_2$V$_2$O$_7$ and $β$-Cu$_2$V$_2$O$_7$ were previously investigated as photoanode materials for water splitting. Neither of them, however, was found to be sufficiently active. In this work we predict the properties of solid solutions of these two structurally similar pyrovanadates via density functional theory calculations to explore the suitability of their band structure for water splitting and to assess their ease of synthesis. We predict that substitution of up to 20\% Cu or Mn into $β$-Mn$_2$V$_2$O$_7$ and $β$-Mn$_2$V$_2$O$_7$ respectively leads to a narrowing of the band gap, which in the former case is experimentally confirmed by UV-vis spectroscopy. Calculations for solid solutions in the intermediate composition range, however, yield nearly constant band gaps. Moreover, we predict solid-solutions with higher substitution levels to be increasingly difficult to synthesize, implying that solid solutions with low substitution levels are most relevant in terms of band gaps and ease of synthesis.
