Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach

doi:10.1088/1742-6596/2047/1/012016

CAS OpenIR

	Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach
	Sun,Y 1; Hu,J 1; Jin,H 2; Yang,G 3; He,J 1
	2021-10-01
Source Publication	Journal of Physics: Conference Series
ISSN	1742-6588
Volume	2047 Issue:1
Abstract	Abstract This paper reports the molecular simulation of catalytic adsorption of the model compounds (simulated fatty acid and methanol) via the density functional theory (DFT) approach. The catalyst was prepared from an improved clean wet process using phosphorous rock as the raw materials. The adsorptions of the model compounds on the catalyst were simulated. The associated energies during adsorption were calculated. The proposed the detailed simulation offers great details of molecular adsorptions of the model compounds on the created crystallite lattice surface during adsorption.
DOI	10.1088/1742-6596/2047/1/012016
Language	英语
WOS ID	IOP:JPCS_2047_1_012016
Publisher	IOP Publishing
Citation statistics
Document Type	期刊论文
Identifier	http://ir.ipe.ac.cn/handle/122111/49956
Collection	中国科学院过程工程研究所
Affiliation	1.Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo, 315100, China 2.School of Computer Science, University of Nottingham Ningbo China, Ningbo, 315100, China 3.National Engineering Laboratory of Cleaner Hydrometallurgical Production Technology, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China
Recommended Citation GB/T 7714	Sun,Y,Hu,J,Jin,H,et al. Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach[J]. Journal of Physics: Conference Series,2021,2047(1).
APA	Sun,Y,Hu,J,Jin,H,Yang,G,&He,J.(2021).Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach.Journal of Physics: Conference Series,2047(1).
MLA	Sun,Y,et al."Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach".Journal of Physics: Conference Series 2047.1(2021).

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