title: Enhanced Absorption and Diffusion Properties of Lithium on B,N,VC-decorated Graphene.
abstract: Systematic first-principles calculations were performed to investigate the adsorption and diffusion of Li on different graphene layers with B/N-doping and/or C-vacancy, so as to understand why doping heteroatoms in graphene anode could significantly improve the performance of lithium-ion batteries. We found that the formation of single or double carbon vacancies in graphene are critical for the adsorption of Li atoms. While the N-doping facilitates the formation of vacancies, it introduces over binding issue and hinders the Li diffusion. The presence of B takes the excessive electrons from Li and N and reduces the energy barrier of Li diffusion on substrates. We perceive that these clear insights are crucial for the further development of graphene based anode materials for lithium-ion batteries.
authors.affiliation: Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
authors.forename: Mengting
authors.initials: M
authors.lastname: Jin
authors.affiliation: University of Electronic Science and Technology of China, Sichuan, 610054, China.
authors.forename: L C
authors.initials: LC
authors.lastname: Yu
authors.affiliation: Sichuan New Material Research Center, Chengdu, 610207, Sichuan, China.|Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, Sichuan, China.
authors.forename: W M
authors.initials: WM
authors.lastname: Shi
authors.affiliation: Sichuan New Material Research Center, Chengdu, 610207, Sichuan, China.|Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, Sichuan, China.
authors.forename: J G
authors.initials: JG
authors.lastname: Deng
authors.affiliation: Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.|Beijing Computational Science Research Center, Beijing 100094, China.
authors.forename: Y N
authors.initials: YN
authors.lastname: Zhang