https://scholars.lib.ntu.edu.tw/handle/123456789/598349
標題: | The effect of N-doping on the electronic structure property and the li and Na storage capacity of graphene nanomaterials: A first-principles study | 作者: | Tsai Y.-J CHIN-LUNG KUO |
關鍵字: | Electronic structure of the N-doped defective graphene structure;First-principles calculations;Li and Na storage on graphene;N-doped graphene nanomaterials;Atoms;Calculations;Doping (additives);Graphene;Nanostructured materials;Structural properties;Electronic.structure;First principle calculations;Li and na storage on graphene;N-doped;N-doped graphene nanomaterial;N-Doping;Pyridinic;Vacancy Defects;Electronic structure | 公開日期: | 2022 | 卷: | 403 | 來源出版物: | Electrochimica Acta | 摘要: | 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 |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85121262555&doi=10.1016%2fj.electacta.2021.139719&partnerID=40&md5=b47f40b48f1f75974f9f64016d1b9d45 https://scholars.lib.ntu.edu.tw/handle/123456789/598349 |
ISSN: | 00134686 | DOI: | 10.1016/j.electacta.2021.139719 |
顯示於: | 材料科學與工程學系 |
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