DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | 김현욱 | - |
dc.contributor.author | Choi, Junyoung | - |
dc.contributor.author | 최준영 | - |
dc.date.accessioned | 2024-07-25T19:31:04Z | - |
dc.date.available | 2024-07-25T19:31:04Z | - |
dc.date.issued | 2023 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=1045839&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/320627 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2023.8,[iii, 18 p. :] | - |
dc.description.abstract | In this study, we performed density functional theory (DFT) calculations to investigate the role of Cd single-atom catalyst on the nitrogen-doped carbon (Cd-SA/NC) as the cathode material for Li-CO2 batteries. Employing a model of Cd-SA/NC combined with carbon vacancies and doped nitrogen atoms in graphene, we first calculated the binding energy of the catalyst to evaluate the thermodynamic stability. Then, we revealed that the activation energy required for the decomposition of Li2CO3, which is the charge reaction in Li-CO2 batteries, was lower for the Cd-SA/NC than the bare nitrogen-doped carbon. Furthermore, it was shown that the Cd-SA/NC had a lower thermodynamic barrier than the nitrogen-doped carbon in the formation of Li2CO3, which is the discharge reaction of Li-CO2 batteries. Overall, we demonstrated the high activity of Cd-SA/NC as a cathode catalyst of a Li-CO2 battery. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | 단원자 촉매▼aLi-CO2 배터리▼a밀도범함수 계산 | - |
dc.subject | Single-atom catalyst▼aLi-CO2 battery▼aDFT calculations | - |
dc.title | Theoretical study on cadmium single-atom catalyst as a Li-CO2 battery cathode | - |
dc.title.alternative | 리튬-이산화탄소 배터리 양극재로서 카드뮴 단원자 촉매에 대한 이론적 연구 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :생명화학공학과, | - |
dc.contributor.alternativeauthor | Kim, Hyun Uk | - |
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