First-principles study of sodium adsorption on defective graphene under propylene carbonate electrolyte conditions† † Electronic supplementary information (ESI) available: Figures for optimized structure of supercells for defective graphene sheets, Na-adsorbed defective graphene sheets, multiple Na atoms (2–8) on the MV, DV, and SW defective graphene sheets under the vacuum, PC and water conditions, and isosurface view of the electronic density difference. See DOI: https://doi.org/10.1039/d2ra08168g

ABSTRACT: Hard carbon (HC) has been predominantly used as a typical anode material of sodium-ion batteries (SIBs) but its sodiation mechanism has been debated. In this work, we investigate the adsorption of Na atoms on defective graphene under propylene carbonate (PC) and water solvent as well as vacuum conditions to clarify the sodiation mechanism of HC. Within the joint density functional theory framework, we use the nonlinear polarizable continuum model for PC and the charge-asymmetric nonlocally-determined local electric solvation model for water. Our calculations reveal that the centre of each point defect such as mono-vacancy (MV), di-vacancy (DV) and Stone–Wales is a preferable adsorption site and the electrolyte enhances the Na adsorption through implicit interaction. Furthermore, we calcula

SUBMITTER: Ryu C 

PROVIDER: S-EPMC9926951 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature