Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 磁共振应用研究部

	Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations
	Yi, Xianfeng 1,2; Ding, Lihong 1; Li, Guangchao 1,2; Liu, Zhiqiang 1,2; Xia, Hongqiang 1; Chu, Yueying 1; Zheng, Anmin 1; Deng, Feng 1
刊名	CATALYSIS SCIENCE & TECHNOLOGY
	2016
卷号	6 期号:16 页码:6328-6338
英文摘要	A comprehensive understanding of the reaction mechanisms of hydrocarbon conversion over acidic zeolite catalysts would be of great importance to optimize, modify and design more efficient catalytic materials. For this purpose, theoretical calculations based on molecular dynamics (MD) simulations and density functional theory (DFT) calculations have been performed in this work to explore the reaction pathways of propene H/D exchange over deuterated acidic ZSM-5 zeolite (D-ZSM-5). The deuterated propene-D-5 is confirmed to be readily formed through the route involving an isopropyl intermediate. With regard to the formation of completely deuterated propene-D-6, the propene loading is found to play a crucial role in governing the reaction pathway. The dimerization route (through the dimerization of propene, the intramolecular hydride transfer and then the cracking process) is demonstrated to be predominant with a relatively lower activation energy barrier (12.3 kcal mol(-1)) at higher propene loading, while the n-propoxy pathway is preferred at lower propene loading. Furthermore, the influences of the acid strength and pore confinement effect of zeolite on the propene H/D exchange reaction activity have been derived as well.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	MOLECULAR-DYNAMICS SIMULATION ; STATE NMR-SPECTROSCOPY ; MEDIUM-PORE ZEOLITES ; BECKMANN REARRANGEMENT ; H-ZSM-5 ZEOLITE ; SOLID ACIDS ; ADSORPTION ; CONVERSION ; DIFFUSION ; FRAMEWORK
收录类别	SCI
语种	英语
WOS记录号	WOS:000381439400018
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9587]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, Natl Ctr Magnet Resonance Wuhan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Yi, Xianfeng,Ding, Lihong,Li, Guangchao,et al. Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations[J]. CATALYSIS SCIENCE & TECHNOLOGY,2016,6(16):6328-6338.
APA	Yi, Xianfeng.,Ding, Lihong.,Li, Guangchao.,Liu, Zhiqiang.,Xia, Hongqiang.,...&Deng, Feng.(2016).Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations.CATALYSIS SCIENCE & TECHNOLOGY,6(16),6328-6338.
MLA	Yi, Xianfeng,et al."Insights into the reaction mechanism of propene H/D exchange over acidic zeolite catalysts from theoretical calculations".CATALYSIS SCIENCE & TECHNOLOGY 6.16(2016):6328-6338.