卟啉基非金属纳米片用于可见光光催化制氢

本文基于密度泛函理论预测了一种用于可见光范围光催化制氢的新型二维非金属纳米材料，该材料可以由HTAP分子脱氢聚合得到，具有良好的结构稳定性，且带隙为2.12 eV，可以实现可见光区域的光捕获. 材料的带边能级位置恰好包裹水的氧化还原电位，有利于实现全光解水. 电子的迁移率略高于空穴的迁移率，有利于光生载流子的分离. 光生电子可以提供足够的驱动力使得析氢反应自发进行.

Expanded Porphyrin Nanosheet for Metal-Free Photocatalytic Water Splitting Using Visible Light

Photocatalytic water splitting to generate hydrogen gas is an ideal solution for environmental pollution and unsustainable energy issues. In the past few decades, many efforts have been made to increase the efficiency of hydrogen production. One of the most important ways is to achieve light absorption in the visible range to improve the conversion efficiency of solar energy into chemical energy, but it still presents great challenges. We here predicted a novel organic film, which can be obtained by polymerizing HTAP molecules, as an ideal material for photocatalytic water splitting. Based on firstprinciples calculations and Born-Oppenheimer quantum molecular dynamic simulations, the metal-free two-dimensional nanomaterial has been proven to be structurally stable, with a direct band gap of 2.12 eV, which satisfies the requirement of light absorption in the visible range. More importantly, the conduction bands and valence bands completely engulf the redox potentials of water, making the film be a promising photocatalyst for water splitting. This construction method through the topological periodicity of organic molecules provides a design scheme for the photocatalyst for water splitting.