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Charge-controlled switchable H2 storage on conductive borophene nanosheet

Li, Xiaofang; Tan, Xin; Xue, Qingzhong; Smith, Sean

Description

Conductive borophene nanostructures are proposed as an excellent candidate material for charge-controlled switchable H2 storage. Based on density functional theory calculations, we investigate the H2 adsorption on the charged borophene nanosheet. It is found that the adsorption energies of H2 on either positively or negatively charged borophene nanosheets are dramatically enhanced in compared with the neutral material. Charge modulation strategies therefore offer the potential for spontaneous,...[Show more]

dc.contributor.authorLi, Xiaofang
dc.contributor.authorTan, Xin
dc.contributor.authorXue, Qingzhong
dc.contributor.authorSmith, Sean
dc.date.accessioned2020-05-13T04:10:40Z
dc.identifier.issn0360-3199
dc.identifier.urihttp://hdl.handle.net/1885/204105
dc.description.abstractConductive borophene nanostructures are proposed as an excellent candidate material for charge-controlled switchable H2 storage. Based on density functional theory calculations, we investigate the H2 adsorption on the charged borophene nanosheet. It is found that the adsorption energies of H2 on either positively or negatively charged borophene nanosheets are dramatically enhanced in compared with the neutral material. Charge modulation strategies therefore offer the potential for spontaneous, controllable H2 storage and release. Moreover, the positive or negative charging of borophene nanosheets can in principle achieve H2 storage capacities of 6.5 wt%. These results could provide new insights in searching for materials with exceptionally high H2 storage capacity.
dc.description.sponsorshipThis work was supported by the Natural Science Foundation of Shandong Province (ZR2018BEM033), the National Natural Science Foundation of China (Nos. 41330313 and 51502255), Taishan Scholar Foundation (ts20130929), the Fundamental Research Funds for the Central Universities (18CX02022A). This work was partly supported with the assistance of resources provided by the National Computational Infrastructure facility at the Australian National University; allocated via both the National Computational Merit Allocation Scheme supported by the Australian Government and the Australian Research Council grant LE120100181 (“Enhanced merit-based access and support at the new NCI petascale supercomputing facility, 2012e2015”).
dc.format.extent8 pages
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherElsevier Ltd
dc.rights© 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. Elsevier requires authors posting their accepted manuscript to attach a non-commercial Creative Commons user license (CC-BY-NC-ND). Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ (Publisher journal website as of 18/5/2020)
dc.sourceInternational Journal of Hydrogen Energy
dc.subjectH2 storage, Charge-modulated, DFT calculations, Adsorption energy, Borophene
dc.titleCharge-controlled switchable H2 storage on conductive borophene nanosheet
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume44
dcterms.dateAccepted2019-05-29
dc.date.issued2019-07-26
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactions
local.identifier.ariespublicationu3102795xPUB3528
local.publisher.urlhttps://www.elsevier.com/
local.type.statusAccepted Version
local.contributor.affiliationLi, Xiaofang, College of Science, The Australian National University
local.contributor.affiliationTan, Xin, College of Science, The Australian National University
local.contributor.affiliationXue, Qingzhong, China University of Petroleum
local.contributor.affiliationSmith, Sean, College of Science, The Australian National University
local.description.embargo2021-07-26
dc.relationhttp://purl.org/au-research/grants/arc/LE120100181
local.bibliographicCitation.issue36
local.bibliographicCitation.startpage20150
local.bibliographicCitation.lastpage20157
local.identifier.doi10.1016/j.ijhydene.2019.05.225
local.identifier.absseo850606 - Hydrogen Storage
dc.date.updated2019-12-01T07:16:47Z
local.identifier.scopusID2-s2.0-85067447635
dcterms.accessRightsOpen Access
dc.provenancehttp://sherpa.ac.uk/romeo/issn/0360-3199/ Author's post-print on author's personal website immediately. Author's post-print on open access repository after an embargo period of 24 months (Sherpa/Romeo as of 18/5/2020)
CollectionsANU Research Publications

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