中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
学科主题: 物理化学
题名: Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study
作者: Yang, Gang1, 3;  Zhou, Lijun1;  Liu, Xianchun2;  Han, Xiuwen2;  Bao, Xinhe2
通讯作者: GangYang ;  包信和
关键词: Adsorption capacity ;  Dispersion interactions ;  H-2 loading ;  Lewis acidity ;  Zeolite framework
刊名: MICROPOROUS AND MESOPOROUS MATERIALS
发表日期: 2012-10-01
DOI: 10.1016/j.micromeso.2012.05.033
卷: 161, 页:168-178
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502
产权排名: 2,3
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Density functional and two-layer ONIOM methods were used to understand the interactions of various ion-exchanged zeolites with one and multiple H-2 molecules. It indicates that dispersion interactions among H-2 molecules and local exchanged sites rather than from zeolite lattices play a significant role. At most two H-2 molecules can be chemisorbed on the (MO)-O-III species. The H-2 reduction energy barriers increase with more chemisorbed H-2 molecules or by formation of H-bonds with the extra-lattice O atom until covered up. For metal ions of identical valence state, Lewis acidity decreases with radius increase, causing larger adsorption capacity but smaller adsorption strength. For metal ions of close radii, Lewis acidity increases with valence state, corresponding to larger adsorption strength and capacity. The Lewis acidity of each metal ion within zeolites gradually decreases with H-2 loading, but the adsorption energies do not change monotonously with H-2 loading, probably due to that the H atoms usually show positive charges as metal ions and thus behave different from other molecules. The apparent H-2 adsorption energies and capacities are determined for all the studied metal ions. It is testified that that the La-III ion is a good candidate for hydrogen storage that six H-2 molecules can be chemisorbed. The La ion tends to interact with H-2 via the end-on mode and differs from others where the side-on mode is preferred. This work offers a systematic study of hydrogen adsorption on metal ions within zeolites and helps to design zeolite-based or other materials for hydrogen storage. (C) 2012 Elsevier Inc. All rights reserved.
关键词[WOS]: METAL-ORGANIC FRAMEWORKS ;  DENSITY-FUNCTIONAL THEORY ;  MOLECULAR-HYDROGEN ;  N2O DECOMPOSITION ;  FE/ZSM-5 ZEOLITE ;  H-2 ADSORPTION ;  ACTIVE-SITES ;  DISSOCIATION ;  FE-ZSM-5 ;  H-ZSM-5
语种: 英语
WOS记录号: WOS:000307085900022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118112
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:
File Name/ File Size Content Type Version Access License
2012jrlCFDAtvS.PDF(1153KB)----开放获取--View 联系获取全文

作者单位: 1.NE Forestry Univ, Minist Educ, Engn Res Ctr Forest Biopreparat, Harbin 150040, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
3.Eindhoven Univ Technol, Dept Chem Engn & Chem, NL-5600 MB Eindhoven, Netherlands

Recommended Citation:
Yang, Gang,Zhou, Lijun,Liu, Xianchun,et al. Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study[J]. MICROPOROUS AND MESOPOROUS MATERIALS,2012,161:168-178.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yang, Gang]'s Articles
 [Zhou, Lijun]'s Articles
 [Liu, Xianchun]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yang, Gang]‘s Articles
 [Zhou, Lijun]‘s Articles
 [Liu, Xianchun]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
文件名: 2012jrlCFDAtvS.PDF
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace