Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics-Reference-Cited by-同舟云学术

Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

Published:2018 Issue:17 Volume:20 Page:11586-11591
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ohwaki Tsukuru¹²³⁴⁵^ORCID,Ozaki Taisuke⁶⁷⁸⁵,Okuno Yukihiro⁹¹⁰¹¹⁵^ORCID,Ikeshoji Tamio¹²³⁴⁵^ORCID,Imai Hideto¹²³⁴⁵,Otani Minoru¹²¹³¹⁴⁵^ORCID

Affiliation:

1. Device Functional Analysis Department

2. NISSAN ARC

3. Ltd.

4. Yokosuka

5. Japan

6. Institute for Solid State Physics

7. The University of Tokyo

8. Kashiwa

9. Research and Development Headquarters

10. FUJIFILM Corporation

11. Minamiashigara

12. Research Center for Computational Design of Advanced Functional Materials

13. National Institute of Advanced Industrial Science and Technology (AIST)

14. Tsukuba 305-8568

Abstract

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08569A

Reference34 articles.

1. The Li-Ion Rechargeable Battery: A Perspective

2. Challenges for Rechargeable Li Batteries

3. Flexible graphene-based lithium ion batteries with ultrafast charge and discharge rates