掺杂剂
钒酸铋
析氧
催化作用
兴奋剂
氧气
分解水
材料科学
钒酸盐
铋
吸附
物理化学
化学工程
光化学
纳米技术
无机化学
化学
冶金
有机化学
光电子学
电化学
光催化
电极
工程类
作者
Arianna Massaro,Adriana Pecoraro,Simelys Hernández,Giovanni Talarico,Ana B. Muñoz‐García,Michele Pavone
标识
DOI:10.1016/j.mcat.2021.112036
摘要
The first-principles investigation of M-doped BiVO4-based materials (M = Mo, W) provides a comprehensive understanding of the dopant role in enhancing the photocatalytic properties for Oxygen Evolution Reaction (OER), which is the key-process for water splitting. We found that the beneficial effect of Mo/W doping on bismuth vanadate stems from structural surface re-organizations with the formation of a peculiar site (Biopp), which stabilizes both hydration and catalytic capabilities. Water adsorption is more favourable on Biopp site rather than on top of the dopant Mo/W atoms. Also, the catalytic performances for OER are significantly improved at Biopp site thanks to a stabilization of the crucial intermediate along the OER mechanism. Therefore, the Mo/W dopants exert a non-innocent indirect effect on the catalysis by activating the under-coordinated Biopp site via a long-range pull-back mechanism. These findings pave the route to new design strategies based on doping and defect engineering to push further the development of new photocatalysts for water splitting.
科研通智能强力驱动
Strongly Powered by AbleSci AI