论文标题
计算二维光催化剂
Computational Search for Two-Dimensional Photocatalysts
论文作者
论文摘要
为了克服当前的严重能源和环境问题，光催化水分裂具有巨大的希望，因为它仅需要太阳能作为产生氢的能量输入。二维（2D）半导体和异质结构具有几个固有的优势，比其散装对应物更适合增强太阳能。在这项工作中，通过执行高通量的第一原理计算，结合了半经验的范德华分散校正，我们首先在包装260个半导体单层中的任何两个时，从我们的2D半导体数据BADBASE（2D半管道数据）（2D半管道数据B）（2D半多数）（2D半多数）（2D ddddsddb）（2DDDDSDDDDDDDDDDDD）提供了范德华瓦尔斯异质结构的周期表格表格表。 （https://materialsdb.cn/2dsdb/index.html）。基于光催化水分裂的经验规则，我们进一步筛选了数十个潜在的半导体和成千上万的异质结构，这些有望用于光催化水分裂。所得数据库将为实验者提供有用的指导，以根据所需的应用设计合适的2D VDWH和光催化剂。
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and heterostructures possess several inherent advantages which are more suitable for boosting solar energy than their bulk counterparts. In this work, by performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we first provided the periodic table of band alignment type for van der Waals heterostructures when packing any two of the 260 semiconductor monolayers obtained from our 2D semiconductor database (2DSdb) (https://materialsdb.cn/2dsdb/index.html). Based on the rules of thumb for photocatalytic water splitting, we have further screened dozens of potential semiconductors and thousands of heterostructures which are promising for photocatalytic water splitting. The resulting database would provide a useful guidance for experimentalists to design suitable 2D vdWHs and photocatalysts according to desired applications.
