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| Natura: | Preprint |
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2024
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| Accesso online: | https://arxiv.org/abs/2412.12611 |
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| _version_ | 1866915068817440768 |
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| author | An, Yun Hu, Taiping Pang, Quanquan Xu, Shenzhen |
| author_facet | An, Yun Hu, Taiping Pang, Quanquan Xu, Shenzhen |
| contents | Benefiting from the significantly improved energy density and safety, all-solid-state lithium batteries (ASSLBs) are considered one of the most promising next-generation energy technologies. Their practical applications, however, are strongly impeded by the Li dendrite formation. Despite this recognized challenge, a comprehensive understanding of Li dendrite nucleation and formation mechanism remains elusive. In particular, the initial locations of Li dendrite formation are still ambiguous: do Li clusters form directly at the Li anode surface, or inside the bulk solid electrolyte (SE), or within the solid-electrolyte interphase (SEI)? Here, based on the deep-potential molecular dynamics simulations combined with enhanced sampling techniques, we investigate the atomic-level mechanism of Li cluster nucleation and formation at the Li anode/SE interface. We observe that an isolated Li cluster initially forms inside the SEI between the Li6PS5Cl SE and the Li metal anode, located ~1 nm away from the Li anode/SEI boundary. The local electronic structure of the spontaneously formed SEI is found to be a key factor enabling the Li cluster formation within SEI, in which a significantly decreased bandgap could facilitate electronic conduction through the SEI and reduce Li+ ions to metallic Li atoms therein. Our work therefore provides atomic-level insights into Li-dendrite nucleation at anode/SE interfaces in ASSLBs, and could guide future design for developing Li-dendrite-inhibiting strategies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_12611 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Observing Li Nucleation at Li Metal-Solid Electrolyte Interface in All-Solid-State Batteries An, Yun Hu, Taiping Pang, Quanquan Xu, Shenzhen Materials Science Benefiting from the significantly improved energy density and safety, all-solid-state lithium batteries (ASSLBs) are considered one of the most promising next-generation energy technologies. Their practical applications, however, are strongly impeded by the Li dendrite formation. Despite this recognized challenge, a comprehensive understanding of Li dendrite nucleation and formation mechanism remains elusive. In particular, the initial locations of Li dendrite formation are still ambiguous: do Li clusters form directly at the Li anode surface, or inside the bulk solid electrolyte (SE), or within the solid-electrolyte interphase (SEI)? Here, based on the deep-potential molecular dynamics simulations combined with enhanced sampling techniques, we investigate the atomic-level mechanism of Li cluster nucleation and formation at the Li anode/SE interface. We observe that an isolated Li cluster initially forms inside the SEI between the Li6PS5Cl SE and the Li metal anode, located ~1 nm away from the Li anode/SEI boundary. The local electronic structure of the spontaneously formed SEI is found to be a key factor enabling the Li cluster formation within SEI, in which a significantly decreased bandgap could facilitate electronic conduction through the SEI and reduce Li+ ions to metallic Li atoms therein. Our work therefore provides atomic-level insights into Li-dendrite nucleation at anode/SE interfaces in ASSLBs, and could guide future design for developing Li-dendrite-inhibiting strategies. |
| title | Observing Li Nucleation at Li Metal-Solid Electrolyte Interface in All-Solid-State Batteries |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.12611 |