论文标题
革命性水分催化剂的理论建议：硼磷化物的单层
Theoretical proposal of a revolutionary water-splitting photocatalyst: The monolayer of boron phosphide
论文作者
论文摘要
最近，通过抽水的光催化剂产生氢作为一种可持续和清洁的能源，引起人们的注意。与电解和太阳能电池的耦合系统，风能产生等相比，光催化氢生成系统要简单，更便宜且易于扩展。但是，光催化氢的产生目前效率低下。本文提出，使用具有溶剂效应的HSE06功能性的HSE06功能，通过高精度密度功能官能理论计算，将硼磷化物的单层作为稳定的高效水分光催化剂。硼磷化物的单层具有约1.4 eV的直接允许能隙，并且起到了一步激发光催化剂的作用。它吸收了低于890 nm的波长（紫外线，可见和近红外光），并在适当的pH条件下从水中产生氢气和氧气。通过计算氢和氧气进化反应的过电势，证实了其光催化有效性。硼磷化物的单层将实现绿色氢革命。
Recently, hydrogen generation by water-splitting photocatalysts is attracting attention as a sustainable and clean energy resource. Photocatalytic hydrogen-generation systems are much simpler, cheaper, and easier to scale up than the coupled systems of electrolysis and solar cells, wind-power generation, etc. However, photocatalytic hydrogen generation is currently inefficient. This paper proposes the monolayer of boron phosphide as a stable highly-efficient water-splitting photocatalyst by high-precision density-functional theory calculations using a HSE06 functional with a solvent effect. The monolayer of boron phosphide has a direct allowed energy gap of about 1.4 eV, and functions as a one-step excitation photocatalyst. It absorbs sunlight with wavelengths below about 890 nm (ultraviolet, visible, and near-infrared light) and produces both hydrogen gas and oxygen gas from water at a suitable pH condition. By calculating the overpotentials of hydrogen and oxygen evolution reactions, its photocatalytic effectiveness was confirmed. The monolayers of boron phosphide will realize green hydrogen revolution.
