Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

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dc.contributor.authorKim, Jaewookko
dc.contributor.authorKang, Sungwooko
dc.contributor.authorLim, Jaechangko
dc.contributor.authorKim, Woo Younko
dc.date.accessioned2019-02-21T01:27:04Z-
dc.date.available2019-02-21T01:27:04Z-
dc.date.created2019-02-12-
dc.date.created2019-02-12-
dc.date.issued2019-01-
dc.identifier.citationACS APPLIED MATERIALS & INTERFACES, v.11, no.3, pp.2677 - 2683-
dc.identifier.issn1944-8244-
dc.identifier.urihttp://hdl.handle.net/10203/250502-
dc.description.abstractPromising 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.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.titleStudy of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations-
dc.typeArticle-
dc.identifier.wosid000457067300016-
dc.identifier.scopusid2-s2.0-85052119324-
dc.type.rimsART-
dc.citation.volume11-
dc.citation.issue3-
dc.citation.beginningpage2677-
dc.citation.endingpage2683-
dc.citation.publicationnameACS APPLIED MATERIALS & INTERFACES-
dc.identifier.doi10.1021/acsami.8b03482-
dc.contributor.localauthorKim, Woo Youn-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorgraphdiyne-
dc.subject.keywordAuthorlithium storage-
dc.subject.keywordAuthorenergy storage-
dc.subject.keywordAuthordensity functional theory-
dc.subject.keywordAuthorhybrid functional-
dc.subject.keywordPlusDENSITY-FUNCTIONAL CALCULATIONS-
dc.subject.keywordPlusNITROGEN-DOPED GRAPHDIYNE-
dc.subject.keywordPlusCARBON NETWORKS-
dc.subject.keywordPlusGRAPHYNE-
dc.subject.keywordPlusOXYGEN-
dc.subject.keywordPlusELECTROCATALYST-
dc.subject.keywordPlusAPPROXIMATION-
dc.subject.keywordPlusCOMPUTATION-
dc.subject.keywordPlusTEMPERATURE-
dc.subject.keywordPlusSHEET-
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