Barrier Reduction of Lithium Ion Tunneling through Graphene with Hybrid Defects: First‐Principles Calculations. Issue 2 (31st January 2018)

• Record Type: Journal Article
• Authors: Xin, Yanbo; Huang, Anping; Hu, Qi; Shi, Hongliang; Wang, Mei; Xiao, Zhisong; Zheng, Xiaohu; Di, Zengfeng; Chu, Paul K.
• Is Part Of: Advanced theory and simulations. Volume 1:Issue 2(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-01-31
• Subjects: defects -- first‐principles calculations -- graphene -- lithium ion tunneling; Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.201700009
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract: Atomically thin 2D materials such as graphene and hexagonal boron nitride are increasingly explored as a possible platform for atomic diffusion barriers and novel separation technologies. However, a perfectly dense networked lattice structure is impermeable to nearly all ions thereby limiting their application as atomically thin barriers. In this work, climbing image nudged elastic band simulation is applied to identify meaningful strategies to reduce the energy barrier height of Li ions tunneling through monolayer (ML) graphene sheets. Our results reveal that defects such as pore defects, ripples, and some atomic substitutions can effectively reduce the Li ion tunneling barrier and the defects can alter the Li ion adsorption energy to influence the deintercalation process. Furthermore, hybrid defects can balance the energy barrier and potential well to increase the permeability of Li ions through graphene sheets. Abstract : A perfect lattice in the monolayer of two‐dimensional materials is nearly impermeable to most molecules, atoms, and ions, which is likely to result from a two‐dimensional dense electron cloud around the atoms. The tunneling barrier of lithium ions through graphene can be modulated by introducing kinds of artificial defects, such as pore defects, ripples, atomic substitutions and hybrid defects, which provide possible paths for ion migration.