Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites
文献类型：期刊论文
| 作者 | Hou, Xin-Juan; Li, Huiquan; He, Peng |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2015-03-01 |
| 卷号 | 1055期号:MAR页码:8-14 |
| 关键词 | MIL-101 Adsorption mechanism Preferential adsorption mode Non-covalent interaction analyses |
| ISSN号 | 2210-271X |
| 其他题名 | Comput. Theor. Chem. |
| 中文摘要 | In present study, the adsorption of CO2 and CO on the metal-organic framework chromium (III) terephthalate (MIL-101) were investigated using generalized gradient approximation with DFT-D correction. Non-covalent interaction analyses (NCI) were also performed to further investigate the interaction between MIL-101 and gas molecules. The theoretical results indicated that the preferential adsorption mode of CO2 on MIL-101 is different with that of CO. The preferential adsorption mode of CO2 on MIL-101 involves one oxygen atom of CO2 (O-CO2) coordinating with exposed Cr atoms through dominated Lewis acid-base interaction. The calculation results indicate that the transference from C-CO to the exposed Cr atom causes the CO adsorption ability of MIL-101 to be much stronger than its corresponding CO2 adsorption ability. The theoretical investigation reveals the nature and strength of CO2 and CO adsorptions on MIL-101 and facilitates the development of new MOFs with high CO2 or CO adsorption capacity and selectivity. (C) 2014 Elsevier B.V. All rights reserved. |
| 英文摘要 | In present study, the adsorption of CO2 and CO on the metal-organic framework chromium (III) terephthalate (MIL-101) were investigated using generalized gradient approximation with DFT-D correction. Non-covalent interaction analyses (NCI) were also performed to further investigate the interaction between MIL-101 and gas molecules. The theoretical results indicated that the preferential adsorption mode of CO2 on MIL-101 is different with that of CO. The preferential adsorption mode of CO2 on MIL-101 involves one oxygen atom of CO2 (O-CO2) coordinating with exposed Cr atoms through dominated Lewis acid-base interaction. The calculation results indicate that the transference from C-CO to the exposed Cr atom causes the CO adsorption ability of MIL-101 to be much stronger than its corresponding CO2 adsorption ability. The theoretical investigation reveals the nature and strength of CO2 and CO adsorptions on MIL-101 and facilitates the development of new MOFs with high CO2 or CO adsorption capacity and selectivity. (C) 2014 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | ORGANIC FRAMEWORK MIL-101 ; CARBON-DIOXIDE CAPTURE ; DRUG-DELIVERY ; CATALYTIC-PROPERTIES ; HYDROGEN STORAGE ; CU-BTC ; ENCAPSULATION ; SEPARATION ; MOLECULES ; SORPTION |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000349737700002 |
| 公开日期 | 2015-04-01 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/11749]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Key Lab Green Proc & Engn, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hou, Xin-Juan,Li, Huiquan,He, Peng. Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1055(MAR):8-14. |
| APA | Hou, Xin-Juan,Li, Huiquan,&He, Peng.(2015).Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1055(MAR),8-14. |
| MLA | Hou, Xin-Juan,et al."Theoretical investigation for adsorption of CO2 and CO on MIL-101 compounds with unsaturated metal sites".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1055.MAR(2015):8-14. |
入库方式： OAI收割
来源：过程工程研究所
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