Ab initio-based structural and thermodynamic aspects of the electrochemical lithiation of silicon nanoparticles
- 주제(키워드) Density functional theory , Electrochemical lithiation , Lithiation mechanism , Reactive force field , Silicon nanoparticles
- 관리정보기술 faculty
- 등재 SCIE, SCOPUS
- OA유형 gold, Green Published
- 발행기관 MDPI AG
- 발행년도 2020
- URI http://www.dcollection.net/handler/ewha/000000165815
- 본문언어 영어
- Published As http://dx.doi.org/10.3390/catal10010008
- 저작권 이화여자대학교 논문은 저작권에 의해 보호받습니다.
초록/요약
We reported the theoretical understandings of the detailed structural and thermodynamic mechanism of the actual lithiation process of silicon nanoparticle systems based on atomistic simulation approaches. We found that the rearrangement of the Si bonding network is the key mechanism of the lithiation process, and that it is less frequently broken by lithiation in the smaller sizes of Si nanoparticles. The decreased lithiation ability of the Si nanoparticles results in the lithiation potential being significantly lower than that of crystalline silicon phases, which impedes the full usage of the theoretical maximum capacity. Thus, nanosized Si materials could have a negative effect on performance if they become too fine-sized. These findings provide a detailed view of the electrochemical lithiation process of silicon nanoparticles (Si NPs) and engineering guidelines for designing new Si-based nanostructured materials. © 2019 by the authors. Licensee MDPI, Basel, Switzerland.
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