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The distribution analysis on the proton siting and the acid strength of the zeolite ferrierite: A computational study
Feng, Pei1,3; Chen, Xiao-Fang1; Li, Xiu-Jie2; Zhao, Dan1; Xie, Su Juan2; Xu, Long-Ya2; He, Guo-Zhong1
Source PublicationMICROPOROUS AND MESOPOROUS MATERIALS
2017-02-01
DOI10.1016/j.micromeso.2016.10.003
Volume239Pages:354-362
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS KeywordSELECTIVE CATALYTIC-REDUCTION ; POTENTIAL FUNCTION-APPROACH ; H-FER ZEOLITE ; CRYSTAL-STRUCTURE ; N-BUTANE ; SITES ; CO ; ADSORPTION ; ISOMERIZATION ; ALUMINUM
AbstractVarious 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.
Language英语
WOS IDWOS:000389284300040
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150432
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Feng, Pei.,Chen, Xiao-Fang.,Li, Xiu-Jie.,Zhao, Dan.,Xie, Su Juan.,...&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 Feng, Pei,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.
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