Hydrogen production from photocatalytic water splitting is one of the most effective means to solve the existing energy and environmental problems, and photocatalysts that can efficiently capture sunlight have been pursued for a long time. In this work, on the basis of density functional theory (DFT) computations, we proposed a novel two-dimensional material, namely NbS₂Cl₂ monolayer, as a promising candidate for photocatalytic water splitting. According to our results, NbS₂Cl₂ monolayer is kinetically and thermodynamically stable, and can be separated from its layered bulk structure easily due to the small cleavage energy of 0.25 J/m². Remarkably, NbS₂Cl₂ monolayer is a semiconductor with a direct band gap of 2.71 eV, and the positions of its valence and conduction edges are suitable for water redox reactions. Moreover, NbS₂Cl₂ monolayer also has considerable optical absorption that covers the solar spectrum from ultraviolet to visible regions. These superior performances make 2D NbS₂Cl₂ a promising catalyst for photocatalytic water splitting.

光催化水分解制氢是解决现有能源和环境问题的最有效手段之一，人们一直在寻求能够有效捕获阳光的光催化剂。在这项工作中，基于密度泛函理论（DFT）的计算，我们提出了一种新颖的二维材料，即NbS ₂ Cl ₂单层，作为光催化水分解的有希望的候选者。根据我们的结果，NbS ₂ Cl ₂单层在动力学和热力学上是稳定的，并且由于0.25 J / m ²的小裂解能，可以很容易地从其层状本体结构中分离出来。值得注意的是，NbS ₂ Cl ₂单层是具有2.71 eV的直接带隙的半导体，其价和导电边缘的位置适合于水氧化还原反应。而且，NbS ₂ Cl ₂单层还具有相当大的光吸收，覆盖了从紫外线到可见光区域的太阳光谱。这些优越的性能使2D NbS ₂ Cl ₂成为光催化水分解的有前途的催化剂。