Computation screening for high-performance photocatalysts in normal spinels

doi:10.1016/j.ijhydene.2024.07.400

IMR OpenIR

	Computation screening for high-performance photocatalysts in normal spinels
	Liu, Dongyan 1; Lou, Wenbo 3; Li, Xuesi 1; Zhang, Depeng 1; Wang, Shengyan 1; Ma, Shang-Yi 2; Zhang, Hui 1
通讯作者	Ma, Shang-Yi(shyma@imr.ac.cn) ; Zhang, Hui(huizhangsy@outlook.com)
	2024-09-11
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	82 页码:218-224
摘要	Photocatalytic water-splitting hydrogen production is expected to be a solution of global energy and environmental issues. In this work, to identify multicomponent photocatalysts towards water splitting, a density functional theory computation screening is presented on 84 AB2O4 normal spinel candidates. The thermodynamic stability, band gap and band edge are selected as performance description factors to excavate candidates. Most of the reported photocatalytic materials in the screened candidates are reproduced. Owing to their unique band gap and band edge position, two novel visible light responsive spinels, MnGa2O4 and MnIn2O4, are highlighted as promising photocatalysts. And a detailed analysis of their electronic and optical properties is performed for suitability in photocatalytic applications. The results show that they possess superior charge mobility, lower carrier recombination rate, wider and stronger visible light absorption than that of anatase TiO2. More interestingly, the behavior of d-electrons in normal spinels shows dominating effect on the photocatalytic performances.
关键词	Spinel Photocatalytic First-principles AB 2 O 4
资助者	Doctoral Start-up Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; Liaoning Applied Basic Research Program Project, China ; Shenyang bureau of science and technology
DOI	10.1016/j.ijhydene.2024.07.400
收录类别	SCI
语种	英语
资助项目	Doctoral Start-up Foundation of Liaoning Province[2022-BS-334] ; Doctoral Start-up Foundation of Liaoning Province[2024-BS-264] ; Natural Science Foundation of Liaoning Province[2020MS30] ; Liaoning Applied Basic Research Program Project, China[2023JH2/101300146] ; Shenyang bureau of science and technology
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:001287561600001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/188791
专题	中国科学院金属研究所
通讯作者	Ma, Shang-Yi; Zhang, Hui
作者单位	1.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Shenyang Univ, Coll Environm, Shenyang 110044, Peoples R China
推荐引用方式 GB/T 7714	Liu, Dongyan,Lou, Wenbo,Li, Xuesi,et al. Computation screening for high-performance photocatalysts in normal spinels[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,82:218-224.
APA	Liu, Dongyan.,Lou, Wenbo.,Li, Xuesi.,Zhang, Depeng.,Wang, Shengyan.,...&Zhang, Hui.(2024).Computation screening for high-performance photocatalysts in normal spinels.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,82,218-224.
MLA	Liu, Dongyan,et al."Computation screening for high-performance photocatalysts in normal spinels".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 82(2024):218-224.