The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study

	The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study
	Xu, Long-Ya 2; Feng, Pei 1,3; Chen, Xiao-Fang 1; Li, Xiu-Jie 2; Zhao, Dan 1; Xie, Su Juan 2; He, Guo-Zhong 1
刊名	MICROPOROUS AND MESOPOROUS MATERIALS
	2017-02-01
卷号	239 页码:354-362
英文摘要	Various models have been utilized to investigate the Bronsted acidity (BA) of zeolites which affects the acid strength and the catalytic performance of zeolite catalysts. They sometimes yield confusing results in literature. To understand this phenomenon, the zeolite ferrierite as a typical example was investigated in this study by using calculation parameters similar to, if not more accurate than, the previous ones. The tradeoff between the calculation precision and the costs indicates that relaxing all atomic coordinates through lower k-point meshes would be a better choice to study the acidic ferrierite. Our results demonstrated that it would be better to determine the preferred T sites for the Al substitution and the proton siting of zeolites in a statistical view. This study is expected to shed light on the methodology validity in the practical application to solve the acidic zeolites. (C) 2016 Elsevier Inc. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Applied ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
关键词[WOS]	SELECTIVE CATALYTIC-REDUCTION ; POTENTIAL FUNCTION-APPROACH ; H-FER ZEOLITE ; CRYSTAL-STRUCTURE ; N-BUTANE ; SITES ; CO ; ADSORPTION ; ISOMERIZATION ; ALUMINUM
收录类别	SCI
语种	英语
WOS记录号	WOS:000389284300040
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150432]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Xu, Long-Ya,Feng, Pei,Chen, Xiao-Fang,et al. The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2017,239:354-362.
APA	Xu, Long-Ya.,Feng, Pei.,Chen, Xiao-Fang.,Li, Xiu-Jie.,Zhao, Dan.,...&He, Guo-Zhong.(2017).The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study.MICROPOROUS AND MESOPOROUS MATERIALS,239,354-362.
MLA	Xu, Long-Ya,et al."The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study".MICROPOROUS AND MESOPOROUS MATERIALS 239(2017):354-362.