Understanding Binding of Chitosan to Graphene in Li-Ion Battery Anodes from First-Principles.

ABSTRACT: As a water-soluble, biodegradable, and abundant biopolymer, chitosan presents great advantages over the common PVDF as a possible binder to be used in Li-ion battery graphite anodes. Using accurate density functional theory, which includes a van der Waals long-range energy functional, we have determined that chitosan molecules physisorb on graphene/graphite and orient themselves horizontally, exposing the hydrogen atoms and the amino group to the surface. The binding energy is less than half that of PVDF. The binding is accompanied by the transfer of 0.021 e from graphene to chitosan and is dominated by the van der Waals long-range interactions. We have then investigated how the functionalization of graphene using point defects, oxygen atoms, and OH and LiF molecules as adsorbates affects

SUBMITTER: Ozdemir B 

PROVIDER: S-EPMC12934541 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature