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J Hazard Mater

Title:		"Catalytic mechanism and pathways of 1, 2-dichloropropane oxidation over LaMnO(3) perovskite: An experimental and DFT study"
Author(s):		Zhang C; Cao H; Wang C; He M; Zhan W; Guo Y;
Address:		"Institute of Materials for Energy and Environment, College of Materials Science and Engineering, Qingdao University, Qingdao, 266071, PR China; Key Laboratory for Advanced Materials and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, PR China. Electronic address: zhangch@qdu.edu.cn. Institute of Materials for Energy and Environment, College of Materials Science and Engineering, Qingdao University, Qingdao, 266071, PR China. Environment Research Institute, Shandong University, Qingdao 266237, PR China. Key Laboratory for Advanced Materials and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, PR China. Key Laboratory for Advanced Materials and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, PR China. Electronic address: ylguo@ecust.edu.cn"
Journal Title:		J Hazard Mater
Year:		2021
Volume:		20200715
Issue:
Page Number:		123473 -
DOI:		10.1016/j.jhazmat.2020.123473
ISSN/ISBN:		1873-3336 (Electronic) 0304-3894 (Linking)
Abstract:		"The rational comprehension on the catalytic mechanism and pathways of chlorinated volatile organic compounds (CVOCs) oxidation is meaningful for the design of high performance catalytic materials. Herein, we attempted to elucidate the catalytic mechanism and pathways of 1, 2-dichloropropane (1, 2-DCP) oxidation over LaMnO(3) perovskite from experimental and theoretical studies. Experimental results indicate that the initial dechlorination of 1, 2-DCP into allyl chloride (AC) can be readily achieved over LaMnO(3), while the further decomposition of AC is more vulnerable to be affected by the reaction conditions and strongly dependent on the surface active oxygen species. Density functional theory (DFT) calculation reveals that the heterogeneous conversion of 1, 2-DCP initiates with the chemisorption on the Mn site, followed by the formation of AC via a synergistic mechanism. AC decomposition is considered as the rate-determining step under an inert condition, while the dechlorination of adsorbed 1, 2-DCP dominates the whole reaction under an oxygen atmosphere"
Keywords:		Catalytic oxidation DFT calculation Reaction pathway Surface adsorbed oxygen;
Notes:		"PubMed-not-MEDLINEZhang, Chuanhui Cao, Haijie Wang, Chao He, Maoxia Zhan, Wangcheng Guo, Yanglong eng Netherlands 2020/07/28 J Hazard Mater. 2021 Jan 15; 402:123473. doi: 10.1016/j.jhazmat.2020.123473. Epub 2020 Jul 15"