Charge-controlled switchable H2 storage on conductive borophene nanosheet
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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.author | Li, Xiaofang | |
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dc.contributor.author | Tan, Xin![]() | |
dc.contributor.author | Xue, Qingzhong | |
dc.contributor.author | Smith, Sean![]() | |
dc.date.accessioned | 2020-05-13T04:10:40Z | |
dc.identifier.issn | 0360-3199 | |
dc.identifier.uri | http://hdl.handle.net/1885/204105 | |
dc.description.abstract | 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, 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.sponsorship | This 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.extent | 8 pages | |
dc.format.mimetype | application/pdf | |
dc.language.iso | en_AU | |
dc.publisher | Elsevier 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.source | International Journal of Hydrogen Energy | |
dc.subject | H2 storage, Charge-modulated, DFT calculations, Adsorption energy, Borophene | |
dc.title | Charge-controlled switchable H2 storage on conductive borophene nanosheet | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 44 | |
dcterms.dateAccepted | 2019-05-29 | |
dc.date.issued | 2019-07-26 | |
local.identifier.absfor | 030601 - Catalysis and Mechanisms of Reactions | |
local.identifier.ariespublication | u3102795xPUB3528 | |
local.publisher.url | https://www.elsevier.com/ | |
local.type.status | Accepted Version | |
local.contributor.affiliation | Li, Xiaofang, College of Science, The Australian National University | |
local.contributor.affiliation | Tan, Xin, College of Science, The Australian National University | |
local.contributor.affiliation | Xue, Qingzhong, China University of Petroleum | |
local.contributor.affiliation | Smith, Sean, College of Science, The Australian National University | |
local.description.embargo | 2021-07-26 | |
dc.relation | http://purl.org/au-research/grants/arc/LE120100181 | |
local.bibliographicCitation.issue | 36 | |
local.bibliographicCitation.startpage | 20150 | |
local.bibliographicCitation.lastpage | 20157 | |
local.identifier.doi | 10.1016/j.ijhydene.2019.05.225 | |
local.identifier.absseo | 850606 - Hydrogen Storage | |
dc.date.updated | 2019-12-01T07:16:47Z | |
local.identifier.scopusID | 2-s2.0-85067447635 | |
dcterms.accessRights | Open Access | |
dc.provenance | http://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) | |
Collections | ANU Research Publications |
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