https://scholars.lib.ntu.edu.tw/handle/123456789/598349
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.author | Tsai Y.-J | en_US |
dc.contributor.author | CHIN-LUNG KUO | en_US |
dc.creator | Tsai Y.-J;Kuo C.-L. | - |
dc.date.accessioned | 2022-03-22T08:27:28Z | - |
dc.date.available | 2022-03-22T08:27:28Z | - |
dc.date.issued | 2022 | - |
dc.identifier.issn | 00134686 | - |
dc.identifier.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85121262555&doi=10.1016%2fj.electacta.2021.139719&partnerID=40&md5=b47f40b48f1f75974f9f64016d1b9d45 | - |
dc.identifier.uri | https://scholars.lib.ntu.edu.tw/handle/123456789/598349 | - |
dc.description.abstract | We performed first-principles calculations to investigate the effect of N-doping on the electronic structure property and the Li/Na storage behaviors of graphene nanomaterials. Our calculations first revealed that the N-doping treatment can effectively increase the number of C vacancy defects in graphene and the adsorption energy of a Li/Na atom on C vacancy can be largely enhanced by increasing the pyridinic-/pyrrolic-N atoms at the vacancy site. However, the reversible Li/Na capacity of the C vacancy defect was found to be largely reduced by increasing the doping level of N, which was primarily determined by the electronic structure property of the N-doped graphene structures and their strong electrostatic interactions with Li/Na. Our results clearly revealed that the enhanced Li/Na capacity by the N-doping on the graphene surface can be primarily attributed to the induced formation of a great number of C vacancy defects rather than the presence of the pyridinic-/pyrrolic-N on the basal plane. Our calculations also showed that the pyridinic-N doped graphene edges can possess a Li/Na capacity comparable to that of the N-doped C vacancy defects. Nevertheless, this excess Li/Na capacity was found to be largely reduced by the termination of the H atoms on these edge pyridinic-N groups. ? 2021 Elsevier Ltd | - |
dc.relation.ispartof | Electrochimica Acta | - |
dc.subject | Electronic structure of the N-doped defective graphene structure | - |
dc.subject | First-principles calculations | - |
dc.subject | Li and Na storage on graphene | - |
dc.subject | N-doped graphene nanomaterials | - |
dc.subject | Atoms | - |
dc.subject | Calculations | - |
dc.subject | Doping (additives) | - |
dc.subject | Graphene | - |
dc.subject | Nanostructured materials | - |
dc.subject | Structural properties | - |
dc.subject | Electronic.structure | - |
dc.subject | First principle calculations | - |
dc.subject | Li and na storage on graphene | - |
dc.subject | N-doped | - |
dc.subject | N-doped graphene nanomaterial | - |
dc.subject | N-Doping | - |
dc.subject | Pyridinic | - |
dc.subject | Vacancy Defects | - |
dc.subject | Electronic structure | - |
dc.title | The effect of N-doping on the electronic structure property and the li and Na storage capacity of graphene nanomaterials: A first-principles study | en_US |
dc.type | journal article | en |
dc.identifier.doi | 10.1016/j.electacta.2021.139719 | - |
dc.identifier.scopus | 2-s2.0-85121262555 | - |
dc.relation.journalvolume | 403 | - |
item.cerifentitytype | Publications | - |
item.fulltext | no fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_6501 | - |
item.openairetype | journal article | - |
item.grantfulltext | none | - |
crisitem.author.dept | Materials Science and Engineering | - |
crisitem.author.parentorg | College of Engineering | - |
顯示於: | 材料科學與工程學系 |
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