Effect of titanium on adsorption of hydrogen in beta-cyclodextrin
文献类型：期刊论文
| 作者 | Zhou, Caihua1; Guo, Yijun2,3; Zhu, Haiyan4; Fan, Guang1 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2016-09-01 |
| 卷号 | 1091页码:165-168 |
| ISSN号 | 2210-271X |
| 关键词 | Hydrogen adsorption beta-Cyclodextrin Density functional theory Monte Carlo |
| DOI | 10.1016/j.comptc.2016.07.013 |
| 英文摘要 | The hydrogen adsorption capacity on beta-cyclodextrin and the changes of adsorption influenced by titanium have been investigated through multiscale theoretical approach. The results show that, in the pristine beta-cyclodextrin, hydrogen molecules intend to accumulate at the area outside edge of beta-cyclodextrin. However, when beta-cyclodextrin is modified by titanium, the accumulated fields of hydrogen molecules are changed. Furthermore, the calculations show that the frontier orbitals of p-cyclodextrin are evidently delocalized and the adsorption energy between beta-cyclodextrin and hydrogen are enlarged for Ti modifying beta-cyclodextrin. (C) 2016 Elsevier B.V. All rights reserved. |
| WOS关键词 | HYDROAMINATION ; STORAGE |
| 资助项目 | Specialized Research Fund of Xian yang Normal University[14XSYK013] ; 56th China Postdoctoral Science Foundation[2014M560758] ; Natural Science Basic Research Plan in Shaanxi Province[2013JM2013] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| WOS记录号 | WOS:000381540500020 |
| 资助机构 | Specialized Research Fund of Xian yang Normal University ; 56th China Postdoctoral Science Foundation ; Natural Science Basic Research Plan in Shaanxi Province |
| 源URL | [http://119.78.100.186/handle/113462/43345]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhou, Caihua |
| 作者单位 | 1.Xianyang Normal Univ, Dept Chem & Chem Engn, Xianyang 712000, Peoples R China 2.Xi An Jiao Tong Univ, Inst Chem Phys, Xian 710049, Peoples R China 3.Xi An Jiao Tong Univ, Dept Chem, Xian 710049, Peoples R China 4.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Caihua,Guo, Yijun,Zhu, Haiyan,et al. Effect of titanium on adsorption of hydrogen in beta-cyclodextrin[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1091:165-168. |
| APA | Zhou, Caihua,Guo, Yijun,Zhu, Haiyan,&Fan, Guang.(2016).Effect of titanium on adsorption of hydrogen in beta-cyclodextrin.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1091,165-168. |
| MLA | Zhou, Caihua,et al."Effect of titanium on adsorption of hydrogen in beta-cyclodextrin".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1091(2016):165-168. |
入库方式： OAI收割
来源：近代物理研究所
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