Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs

doi:10.1016/j.molstruc.2022.132969

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	Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs
	Song, Xiaoli 1; Pang, Yaming 1; Yuan, Yuanyuan 2; Fu, Yuxiu 1; Gao, Liguo 1; Ma, Xiangrong 1
刊名	Journal of Molecular Structure
	2022-08-15
卷号	1262
关键词	Calculations Citrus fruits Energy gap Nickel Photocatalytic activity Precipitation (chemical) Wastewater treatment D orbitals DFT Dyes wastewaters Fe 3+ Homogeneous Precipitation Hydrotalcites Low band gap Ni2+-al3+-CO32−-LDH Ni2+-fe3+-CO32−-LDH Single electron
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2022.132969
英文摘要	The photocatalytic materials of nickel-iron hydrotalcite materials (Ni2+-Fe3+-CO32−-LDHs) and nickel-aluminum hydrotalcite materials (Ni2+-Al3+-CO32−-LDHs) were prepared by homogeneous precipitation method assisted by complexing agents. XRD and SEM research results show that Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs are layered structures with hexagonal morphology. The experiment of degrading dye wastewater methyl orange shows that the photocatalytic activity of Ni2+-Fe3+-CO32−-LDHs is better than that of Ni2+-Al3+-CO32−-LDHs. Ultraviolet diffuse reflectance spectroscopy confirms that the band gap of Ni2+-Fe3+-LDHs is narrower than that of Ni2+-Al3+-CO32−-LDHs. In order to further study the reasons for the low band gap of Ni2+-Fe3+-LDHs, we used the first-principles DFT theory to calculate the density of states of the two hydrotalcites. Theoretical calculations show that Fe in Ni2+-Fe3+-LDHs provides d-orbital single electrons, while metal Al does not provide d-orbital single electrons, resulting in a lower band gap of Ni2+-Fe3+-LDHs. Ni2+-Fe3+-LDHs is an ideal photocatalyst for degradation of methyl orange in dye wastewater. It is magnetic and can be promoted as an excellent wastewater treatment agent. © 2022 Elsevier B.V.
WOS研究方向	Chemistry
语种	英语
出版者	Elsevier B.V.
WOS记录号	WOS:000798863600004
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/157931]
专题	兰州理工大学
作者单位	1.School of Chemistry and Chemical Engineering, Yulin University, Shaanxi, Yulin; 719000, China; 2.School of Materials Science and Engineering, Lanzhou University of Technology, Gansu, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Song, Xiaoli,Pang, Yaming,Yuan, Yuanyuan,et al. Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs[J]. Journal of Molecular Structure,2022,1262.
APA	Song, Xiaoli,Pang, Yaming,Yuan, Yuanyuan,Fu, Yuxiu,Gao, Liguo,&Ma, Xiangrong.(2022).Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs.Journal of Molecular Structure,1262.
MLA	Song, Xiaoli,et al."Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs".Journal of Molecular Structure 1262(2022).