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DC Field | Value | Language |
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dc.citation.endPage | 3049 | - |
dc.citation.number | 7 | - |
dc.citation.startPage | 3041 | - |
dc.citation.title | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | - |
dc.citation.volume | 38 | - |
dc.contributor.author | Sen, D. | - |
dc.contributor.author | Thapa, R. | - |
dc.contributor.author | Chattopadhyay, K. K. | - |
dc.date.accessioned | 2023-12-22T04:11:11Z | - |
dc.date.available | 2023-12-22T04:11:11Z | - |
dc.date.created | 2013-07-05 | - |
dc.date.issued | 2013-03 | - |
dc.description.abstract | Stability and electronic properties of small Pd-n clusters (n = 1-5), adsorbed on different types of double vacancy (DV) defect graphene sheets are thoroughly investigated by both density functional theory (DFT) and molecular dynamics (MD). Defect bridge sites of DV(555-777) defect graphene sheet are identified to be the most favorable for Pd-4 cluster adsorption. MD calculations, performed using a canonical ensemble, showed this system to be highly stable up to 800 K. Much better hybridization between C 2p and Pd 4d and 5s orbitals near Fermi level as well as higher charge transfer to graphene sheet was found to be the governing reason for enhanced stability of Pd-4 cluster on DV(555-777) defect site. Comparative analysis of H-2 storage on Pd-4 cluster adsorbed pristine and DV(555-777) defect graphene sheet showed, while adsorption energy/H-2 molecule for both cases lie well within desirable energy window for a hydrogen storage media, the later is much more efficient energetically as distorted in plane sp(2) hybridization reduces the saturations of C-C bonds in the defect regions, making more electron density available for bonding; which leads to higher net charge gain of Pd-4 cluster and higher charge sharing with H-2 molecule. | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.38, no.7, pp.3041 - 3049 | - |
dc.identifier.doi | 10.1016/j.ijhydene.2012.12.113 | - |
dc.identifier.issn | 0360-3199 | - |
dc.identifier.scopusid | 2-s2.0-84873739983 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/3484 | - |
dc.identifier.url | http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84873739983 | - |
dc.identifier.wosid | 000316042400014 | - |
dc.language | 영어 | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.title | Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study | - |
dc.type | Article | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Electrochemistry; Energy & Fuels | - |
dc.relation.journalResearchArea | Chemistry; Electrochemistry; Energy & Fuels | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Graphene | - |
dc.subject.keywordAuthor | Double vacancy | - |
dc.subject.keywordAuthor | Pd cluster | - |
dc.subject.keywordAuthor | Hydrogen storage | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordPlus | ACTIVATED CARBON-FIBERS | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | NANOPARTICLES | - |
dc.subject.keywordPlus | NANOTUBES | - |
dc.subject.keywordPlus | AL | - |
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