DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Jaewook | ko |
dc.contributor.author | Kang, Sungwoo | ko |
dc.contributor.author | Lim, Jaechang | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2019-02-21T01:27:04Z | - |
dc.date.available | 2019-02-21T01:27:04Z | - |
dc.date.created | 2019-02-12 | - |
dc.date.created | 2019-02-12 | - |
dc.date.issued | 2019-01 | - |
dc.identifier.citation | ACS APPLIED MATERIALS & INTERFACES, v.11, no.3, pp.2677 - 2683 | - |
dc.identifier.issn | 1944-8244 | - |
dc.identifier.uri | http://hdl.handle.net/10203/250502 | - |
dc.description.abstract | Promising applications of graphdiyne have often been initiated by theoretical predictions especially using DFT known as the most powerful first-principles electronic structure calculation method. However, there is no systematic study on the reliability of DFT for the prediction of the electronic properties of the graphdiyne. Here, we performed a study of Li adsorption on the graphdiyne using hybrid DFT with LC-omega PBE and compared the results with those of PBE, because accurate prediction of the Li adsorption is important for performance as a Li storage that was first theoretically suggested and then experimentally realized. Our results show that PBE overestimates the adsorption energy inside a pore and the barrier height at the transition state of in-plane diffusion compared to the those of LC-omega PBE. In particular, LC-omega PBE predicted almost barrier-less in-plane diffusion of Li on the graphdiyne because of the presence of both in-plane and out-of-plane pi orbitals. Also, LC-omega PBE favors a high spin state due to the exact exchange energy when several Li atoms are adsorbed on the graphdiyne, whereas PBE favors a low spin state. Thus, the use of the hybrid DFT is critical for reliable predictions on the electronic properties of the graphdiyne. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations | - |
dc.type | Article | - |
dc.identifier.wosid | 000457067300016 | - |
dc.identifier.scopusid | 2-s2.0-85052119324 | - |
dc.type.rims | ART | - |
dc.citation.volume | 11 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 2677 | - |
dc.citation.endingpage | 2683 | - |
dc.citation.publicationname | ACS APPLIED MATERIALS & INTERFACES | - |
dc.identifier.doi | 10.1021/acsami.8b03482 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | graphdiyne | - |
dc.subject.keywordAuthor | lithium storage | - |
dc.subject.keywordAuthor | energy storage | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | hybrid functional | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL CALCULATIONS | - |
dc.subject.keywordPlus | NITROGEN-DOPED GRAPHDIYNE | - |
dc.subject.keywordPlus | CARBON NETWORKS | - |
dc.subject.keywordPlus | GRAPHYNE | - |
dc.subject.keywordPlus | OXYGEN | - |
dc.subject.keywordPlus | ELECTROCATALYST | - |
dc.subject.keywordPlus | APPROXIMATION | - |
dc.subject.keywordPlus | COMPUTATION | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordPlus | SHEET | - |
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