Data-Driven Systematic Search of Promising Photocatalysts for Water Splitting under Visible Light

被引：41

作者：

Jin, Hao ^{[1
]}

Zhang, Huijun ^{[1
]}

Li, Jianwei ^{[1
]}

Wang, Tao ^{[1
]}

Wan, Langhui ^{[1
]}

Guo, Hong ^{[1
,2
,3
]}

Wei, Yadong ^{[1
]}

机构：

[1] Shenzhen Univ, Coll Phys & Optoelect Engn, Shenzhen Key Lab Adv Thin Films & Applicat, Shenzhen 518060, Peoples R China

[2] McGill Univ, Ctr Phys Mat, Montreal, PQ H3A 2T8, Canada

[3] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2019年 / 10卷 / 17期

基金：

加拿大自然科学与工程研究理事会; 中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; HYDROGEN-PRODUCTION; HIGHLY EFFICIENT; EVOLUTION; SOLIDS;

D O I：

10.1021/acs.jpclett.9b01977

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Searching for highly efficient, environmentally friendly, and noble metal free photocatalysts is an important topic in the photocatalytic field. The combination of data-driven high-throughput screening and density functional theory (DFT) might be one of the most effective ways. To this end, we have carried out a systematic search of the Materials Project Database. A high-throughput screening method is employed, and six criteria are selected as the indicators. The screening reduces the list of candidates from 83989 to 22 structures that show promise as photocatalysts. The electronic and optical properties are then determined by DFT calculations. Our results indicate that ZnSe, Ga2Se3, and Na2Zn2O3 show suitable direct band gaps, efficient optical absorption, and appropriate band edge positions, which are suitable for photocatalytic water splitting in the visible light region. We believe that this work not only proposes novel photocatalysts but also provides an efficient way of searching for advanced photocatalysts for water splitting.

引用

页码：5211 / 5218

页数：15

共 52 条

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