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Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective

机译：对二维材料光催化水分解理论的角度来看

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摘要

Two-dimensional (2D) materials have shown extraordinary performances as photocatalysts compared to their bulk counterparts. Simulations have made a great contribution to the deep understanding and design of novel 2D photocatalysts. Ab initio simulations based on density functional theory (DFT) not only show efficiency and reliability in new structure searching, but also can provide a reliable, efficient, and economic way for screening the photocatalytic property space. In this review, we summarize the recent developments in the field of water splitting using 2D materials from a theoretical perspective. We address that DFT-based simulations can fast screen the potential spaces of photocatalytic properties with the accuracy comparable to experiments, by investigating the effects of various physical/ chemical perturbations. This, at last, will lead to the enhanced photocatalytic activities of 2D materials, and promote the development of photocatalysis.
机译：二维(2 d)材料显示非凡的表演作为催化剂而大部分同行。做出了很大贡献到深吗小说的理解和设计2 d论文的。密度泛函理论(DFT)不仅显示在新结构效率和可靠性搜索,还可以提供一个可靠的,高效和经济方式筛选光催化性质的空间。总结近期的事态发展领域的水从一个分裂使用2 d材料理论视角。DFT-based模拟可以快速屏幕光催化性质的潜在空间与准确度实验,各种物理/调查的影响化学扰动。2 d增强光催化活动材料,促进发展光催化作用。

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