A comparative study of mechanisms of the adsorption of CO₂ confined within graphene-MoS₂ nanosheets: a DFT trend study.

ABSTRACT: The space within the interlayer of 2-dimensional (2D) nanosheets provides new and intriguing confined environments for molecular interactions. However, atomic level understanding of the adsorption mechanism of CO₂ confined within the interlayer of 2D nanosheets is still limited. Herein, we present a comparative study of the adsorption mechanisms of CO₂ confined within graphene-molybdenum disulfide (MoS₂) nanosheets using density functional theory (DFT). A comprehensive analysis of CO₂ adsorption energies (E _AE) at various interlayer spacings of different multilayer structures comprising graphene/graphene (GrapheneB) and MoS₂/MoS₂ (MoS₂B) bilayers as well as graphene/MoS₂ (GMoS₂

SUBMITTER: Enujekwu FM 

PROVIDER: S-EPMC9418606 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature