CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions.

ABSTRACT: Designing and optimizing graphene-based gas sensors in silico entail constructing appropriate atomistic representations for the physisorption complex of an analyte on an infinite graphene sheet, then selecting accurate yet affordable methods for geometry optimizations and energy computations. In this work, diverse density functionals (DFs), coupled cluster theory, and symmetry-adapted perturbation theory (SAPT) in conjunction with a range of finite and periodic surface models of bare and supported graphene were tested for their ability to reproduce the experimental adsorption energies of CO₂ on graphene in a low-coverage regime. Periodic results are accurately reproduced by the interaction energies extrapolated from finite clusters to infinity. This simple yet powerful sc

SUBMITTER: Ehlert C 

PROVIDER: S-EPMC10551916 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature