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题名: The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study
作者: Feng, Pei1, 3;  Chen, Xiao-Fang1;  Li, Xiu-Jie2;  Zhao, Dan1;  Xie, Su Juan2;  Xu, Long-Ya2;  He, Guo-Zhong1
刊名: MICROPOROUS AND MESOPOROUS MATERIALS
发表日期: 2017-02-01
DOI: 10.1016/j.micromeso.2016.10.003
卷: 239, 页:354-362
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
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.
关键词[WOS]: SELECTIVE CATALYTIC-REDUCTION ;  POTENTIAL FUNCTION-APPROACH ;  H-FER ZEOLITE ;  CRYSTAL-STRUCTURE ;  N-BUTANE ;  SITES ;  CO ;  ADSORPTION ;  ISOMERIZATION ;  ALUMINUM
语种: 英语
WOS记录号: WOS:000389284300040
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150432
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Feng, Pei,Chen, Xiao-Fang,Li, Xiu-Jie,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.
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