基于单元素掺杂的TiO2光催化材料数据库

A photocatalytic database of single-element doped TiO_(2)

TiO2作为最重要的光催化材料之一,由于其禁带宽度仅能吸收太阳光的紫外光部分,导致TiO2光催化剂的催化效率较低。通过掺杂来调控TiO2的禁带宽度是提高TiO2光催化效率的主要途径。目前已有不同的研究对单个元素掺杂TiO2的机理进行探索,但是从零散的数据中很难发现系统的规律,因此建立一个包含全元素周期表的掺杂数据库对于进一步的研究非常重要。本研究基于高通量计算和筛选技术,建立了全自动的工作流和数据采集系统,构建了包含上百个结构及其对应的磁性、电子结构、热力学以及介电性质的数据库,从参数收敛、计算结果收敛两个方面进行数据质量控制。本数据库包含了计算原始数据文件和部分抽取的数据,对于开展基于TiO2光催化材料的研究具有良好的数据支撑作用。

TiO_(2) is one of the most important photocatalytic materials,but because of its intrinsic band width,it can only absorb the ultraviolet from the sunlight,resulting in its low photocatalytic catalytic efficiency.Different studies have explored the mechanism of single-element doped TiO_(2),but it is difficult to find systematic rules from scattered data.Therefore,it is important to establish a doping database covering all the elements in the periodic table for further research.With the help of high-throughput calculation and structure screening methods,we established a TiO2-doped database with more than 100 structures and their corresponding magnetism,electronic structure,thermodynamics and dielectric properties.Data quality is controlled by convergence of parameters and calculation.This database is composed of both the files of computational metadata and some extracted data according to different calculations,which has a good data support for the development of research based on TiO_(2) photocatalytic materials.