Author:
Wan Xin-Yang,Zhang Ye-Hui,Lu Shuai-Hua,Wu Yi-Lei,Zhou Qiong-Hua,Wang Jin-Lan,
Abstract
Double perovskite oxide <i>A</i><sub>2</sub><i>BB'</i>O<sub>6</sub> has better stability and wider bandgap range than <i>AB</i>O<sub>3</sub>-type oxide, and exhibits great prospects in photocatalytic overall water splitting. However, owing to the diversity of crystal structure and constituents of perovskite oxide, rapidly and accurately searching for <i>A</i><sub>2</sub><i>BB'</i>O<sub>6</sub> for photocatalyst is still a big challenge, both experimentally and theoretically. In this work, in order to screen out suitable double perovskite oxide photocatalysts, a multi-step framework combined with machine learning technique and first-principles calculations is proposed. Nearly 8000 candidates with proper bandgaps for water splitting are screened out from among more than 50000 <i>A</i><sub>2</sub><i>BB'</i>O<sub>6</sub>-type double perovskite oxides. Statistical analysis of the results shows that double perovskite oxides with d<sup>10</sup> metal ions at <i>B/B</i><i><i>'</i></i> sites are more likely to have good absorption of visible light, and the structural symmetry of double perovskite also has influence on the bandgap value. Furthermore, first-principles calculations demonstrate that Sr<sub>2</sub>GaSbO<sub>6</sub>, Sr<sub>2</sub>InSbO<sub>6</sub> and K<sub>2</sub>NbTaO<sub>6</sub> are non-toxic photocatalyst candidates with proper band edges for overall water splitting.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference52 articles.
1. Dorian J P, Franssen H T, Simbeck D R 2006 Energy Policy 34 1984
2. Omer A M 2008 Renew. Sust. Energ. Rev. 12 2265
3. Pfenninger S, Hawkes A, Keirstead J 2014 Renew. Sust. Energ. Rev. 33 74
4. Liang K, Huang T, Yang K, Si Y, Wu H Y, Lian J C, Huang W Q, Hu W Y, Huang G F 2021 Phys. Rev. Appl. 16 054043
5. Ameen S, Rub M A, Kosa S A, Alamry K A, Akhtar M S, Shin H S, Seo H K, Asiri A M, Nazeeruddin M K 2016 ChemSusChem 9 10
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