DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Wonseok | ko |
dc.contributor.author | Lee, Sangwon | ko |
dc.contributor.author | Kim, Jihan | ko |
dc.date.accessioned | 2024-09-02T02:00:09Z | - |
dc.date.available | 2024-09-02T02:00:09Z | - |
dc.date.created | 2024-08-29 | - |
dc.date.issued | 2024-04 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY C, v.128, no.18, pp.7690 - 7697 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10203/322509 | - |
dc.description.abstract | Selective nitrogen capture from natural gas using the adsorption properties of porous materials is promising due to its environmental benefits. However, N-2 removal from N-2/CH4 mixtures has been quite challenging because of their similar physical properties. Targeting the Cr-trimer-based cluster with an open metal site, known for selective nitrogen capture through the pi-back-bonding mechanism, we screened nearly one hundred thousand chromium trimer-based metal-organic frameworks (MOFs), both experimentally synthesized and computationally constructed. Using criteria such as Cr-density, polymorphism, resistance to activation, and separation performance, we identified a promising in silico MOF. This hypothetical MOF showed a simulated nitrogen uptake of 2.13 mmol/g and a selectivity of 10.2 at 1 bar, surpassing the performance of the previously known best-performing MOF, Cr-MIL-100. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | In Silico Generation of Chromium-Based MOFs with Abundant Active Sites for N2/CH4 Separation | - |
dc.type | Article | - |
dc.identifier.wosid | 001227974000001 | - |
dc.identifier.scopusid | 2-s2.0-85191986323 | - |
dc.type.rims | ART | - |
dc.citation.volume | 128 | - |
dc.citation.issue | 18 | - |
dc.citation.beginningpage | 7690 | - |
dc.citation.endingpage | 7697 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.identifier.doi | 10.1021/acs.jpcc.4c00401 | - |
dc.contributor.localauthor | Kim, Jihan | - |
dc.contributor.nonIdAuthor | Lee, Sangwon | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | METAL-ORGANIC-FRAMEWORKS | - |
dc.subject.keywordPlus | FORCE-FIELD | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | STORAGE | - |
dc.subject.keywordPlus | CAPTURE | - |
dc.subject.keywordPlus | N-2 | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.