Tunable H₂ Binding on Alkaline and Alkaline Earth Metals Decorated Graphene Substrates from First-Principles Calculations

dc.contributor.ORCID0000-0003-2698-7774 (Cho, K)en_US
dc.contributor.VIAF369148996084659752200 (Cho, K)en_US
dc.contributor.authorWen, Yanweien_US
dc.contributor.authorXie, Fanen_US
dc.contributor.authorLiu, Xiaolinen_US
dc.contributor.authorLiu, Xiaoen_US
dc.contributor.authorChen, Rongen_US
dc.contributor.authorCho, Kyeongjaeen_US
dc.contributor.authorShan, Binen_US
dc.contributor.utdAuthorCho, Kyeongjaeen_US
dc.contributor.utdAuthorShan, Binen_US
dc.date.accessioned2018-09-24T15:33:37Z
dc.date.available2018-09-24T15:33:37Z
dc.date.created2017-04-13
dc.date.issued2017-04-13en_US
dc.descriptionFull text access from Treasures at UT Dallas is restricted to current UTD affiliates.en_US
dc.description.abstractBased on first-principles calculations, the H-2 adsorptions onto six types of modified graphene substrates decorated with light metals (Li, Na, K, Be, Mg, Ca) are investigated to shed light on the factors affecting the H-2 binding energies. It is demonstrated that the introduction of defects and dopants into graphene substrates is essential to prevent the metal clustering and achieve dispersed metal atoms desirable for H-2 adsorption. The interaction between H-2 and alkali/alkali-earth metal decorated graphene systems is attributed to the electrostatic effect induced by polarized dipole-dipole interaction. Via introducing defects and hetero-atoms to modify the electronegativity of the local structure, the H-2 adsorption energy can be tuned by choosing the combination of suitable metals and substrates. The calculated H-2 binding strength is positively correlated to the charge transfer from the metal to the substrates and the dipole momentum of metal decorated substrates. Compared the cases with different metals decoration, Mg and Ca are expected to the most promising candidates for multiple H-2 adsorptions.en_US
dc.description.sponsorship"This work is supported by National Basic Research Program of China (2013CB934800), National Natural Science Foundation of China (51302094, 51572097 and 51575217), the Hubei Province Funds for Distinguished Young Scientists (2015CFA034 and 2014CFA018), Fundamental Research Funds for the Central Universities, HUST (2015QN009)."en_US
dc.identifier.bibliographicCitationWen, Yanwei, Fan Xie, Xiaolin Liu, Xiao Liu, et al. 2017. "Tunable H₂ binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations." International Journal of Hydrogen Energy 42(15): 10064-10071.en_US
dc.identifier.issn0360-3199en_US
dc.identifier.issue15en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/6117
dc.identifier.volume42en_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.urihttp://dx.doi.org/10.1016/j.ijhydene.2017.02.023en_US
dc.rights©2017 Hydrogen Energy Publications LLCen_US
dc.source.journalInternational Journal of Hydrogen Energyen_US
dc.subjectMolecular dynamicsen_US
dc.subjectCarbon nanotubesen_US
dc.subjectHydrogen--Storageen_US
dc.subjectAdsorptionen_US
dc.subjectOxidesen_US
dc.subjectGrapheneen_US
dc.subjectAlkaline earth metalsen_US
dc.titleTunable H₂ Binding on Alkaline and Alkaline Earth Metals Decorated Graphene Substrates from First-Principles Calculationsen_US
dc.type.genrearticleen_US

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