Identifying the effective phosphorous species over modified P-ZSM-5 zeolite: a theoretical study

doi:10.1039/c8cp00946e

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

	Identifying the effective phosphorous species over modified P-ZSM-5 zeolite: a theoretical study
	Li, Guangchao 1,3; Xu, Guangtong 4; Zhang, Xin 4; Gao, Xiuzhi 4; Chu, Yueying 3; Zheng, Anmin 2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-05-07
卷号	20 期号:17 页码:11702-11712
DOI	10.1039/c8cp00946e
文献子类	Article
英文摘要	In this work, a density functional theory (DFT) study was carried out to address the fundamental description of the effective phosphorous species that could improve the framework stability and reduce the coke deposition formation on the P-ZSM-5 zeolite. On the basis of the dealumination barriers of ZSM-5 with all the possible phosphorous species bound on the zeolite framework, PO4H 4 was ascertained to be the effective phosphorous species that could improve the ZSM-5 zeolite hydrothermal stability and reduce its acid strength. Apart from this, the olefin polymerization reaction is the main cause of coking deactivation for ZSM-5. Thus, the effect of the modification P-ZSM-5 on the reactivity of light olefins dimerization was also studied. Compared to the unmodified ZSM-5, the activation energy of the rate-limiting step of ethylene dimerization was increased from 20.3 kcal mol(1) to 34.6 kcal mol (1), thereby apparently inhibiting ethylene dimerization and improving the resistance to coke deposition for P-ZSM-5. Our calculation results should provide a beneficial theoretical guide for designing and improving a catalyst for the methanol-to-olefins process and bioethanol dehydration.
WOS关键词	TEMPERATURE-PROGRAMMED DESORPTION ; MODIFIED ZSM-5 ZEOLITE ; CATALYTIC-CRACKING ; HZSM-5 CATALYST ; ACID STRENGTH ; H-ZSM-5 ; METHANOL ; OLEFINS ; DEHYDRATION ; CONVERSION
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000431824000023
资助机构	National Natural Science Foundation of China(21522310 ; National Natural Science Foundation of China(21522310 ; Natural Science Foundation of Hubei Province of China(2014CFA043) ; Natural Science Foundation of Hubei Province of China(2014CFA043) ; Key Research Program of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Key Research Program of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(U1501501) ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(U1501501) ; Open Project Program of State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC), Beijing, China ; Open Project Program of State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC), Beijing, China ; 21473244 ; 21473244 ; 91645112 ; 91645112 ; 21773296) ; 21773296) ; National Natural Science Foundation of China(21522310 ; National Natural Science Foundation of China(21522310 ; Natural Science Foundation of Hubei Province of China(2014CFA043) ; Natural Science Foundation of Hubei Province of China(2014CFA043) ; Key Research Program of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Key Research Program of Frontier Sciences, CAS(QYZDB-SSW-SLH026) ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(U1501501) ; Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(U1501501) ; Open Project Program of State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC), Beijing, China ; Open Project Program of State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC), Beijing, China ; 21473244 ; 21473244 ; 91645112 ; 91645112 ; 21773296) ; 21773296)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/11983]
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Wuhan Oxford Joint Catalysis Lab, Wuhan 430071, Hubei, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Natl Ctr Magnet Resonance Wuhan, Wuhan 430071, Hubei, Peoples R China 4.SINOPEC, State Key Lab Catalyt Mat & React Engn RIPP, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Li, Guangchao,Xu, Guangtong,Zhang, Xin,et al. Identifying the effective phosphorous species over modified P-ZSM-5 zeolite: a theoretical study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(17):11702-11712.
APA	Li, Guangchao,Xu, Guangtong,Zhang, Xin,Gao, Xiuzhi,Chu, Yueying,&Zheng, Anmin.(2018).Identifying the effective phosphorous species over modified P-ZSM-5 zeolite: a theoretical study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(17),11702-11712.
MLA	Li, Guangchao,et al."Identifying the effective phosphorous species over modified P-ZSM-5 zeolite: a theoretical study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.17(2018):11702-11712.