Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 이상헌 | * |
dc.date.accessioned | 2024-02-15T05:11:36Z | - |
dc.date.available | 2024-02-15T05:11:36Z | - |
dc.date.issued | 2023 | * |
dc.identifier.issn | 1944-8244 | * |
dc.identifier.issn | 1944-8252 | * |
dc.identifier.other | OAK-34480 | * |
dc.identifier.uri | https://dspace.ewha.ac.kr/handle/2015.oak/267724 | - |
dc.description.abstract | In-depth understanding of the lithium interaction characteristics within multidomain silicon suboxide is indispensable for optimizing the electrochemical performance of silicon suboxide anode materials for lithium-ion batteries. In this study, we investigate the domain-dependent thermodynamic and kinetic properties of lithium atoms within systematically designed multidomain silicon suboxide models composed of Si, SiO2, and Si/SiO2 interface by performing a series of computational simulations combined with a unique tomography-like sampling scheme. We find that the Si/SiO2 interfacial region exhibits preferential thermodynamics and kinetics for lithiation and can serve as a critical lithium transport channel during charge-discharge cycles, while the SiO2 domain is likely to be excluded from lithiation due to its high resistance to lithium diffusion. Consequently, a significant fraction of lithium is expected to be trapped at the Si/SiO2 interface during the discharge process, which ultimately contributes to a low initial Coulombic efficiency. This theoretical understanding suggests that the formation of continuously connected lithium-transportable Si/SiO2 interfacial channels surrounding the Si domains, along with a well-structured shallow SiO2 framework through the use of appropriate synthesis methods, is essential for maximizing the electrochemical performance of silicon suboxide anode materials. | * |
dc.language | English | * |
dc.publisher | AMER CHEMICAL SOC | * |
dc.subject | lithium-ion battery | * |
dc.subject | silicon suboxide | * |
dc.subject | Si/SiO2 interface | * |
dc.subject | phase separation | * |
dc.subject | initial Coulombicefficiency | * |
dc.subject | diffusion | * |
dc.subject | density functional theory | * |
dc.title | Energy Landscapes for Lithium Incorporation and Diffusion in Multidomain Silicon Suboxide Anode Materials | * |
dc.type | Article | * |
dc.relation.issue | 49 | * |
dc.relation.volume | 15 | * |
dc.relation.index | SCIE | * |
dc.relation.index | SCOPUS | * |
dc.relation.startpage | 57059 | * |
dc.relation.lastpage | 57069 | * |
dc.relation.journaltitle | ACS APPLIED MATERIALS & INTERFACES | * |
dc.identifier.doi | 10.1021/acsami.3c12846 | * |
dc.identifier.wosid | WOS:001124847400001 | * |
dc.author.google | Chae, Somin | * |
dc.author.google | Lim, Hyung-Kyu | * |
dc.author.google | Lee, Sangheon | * |
dc.contributor.scopusid | 이상헌(57363769700;57567105900) | * |
dc.date.modifydate | 20240322130952 | * |