Theoretical Investigation of CO₂Adsorption on Graphene

Abstract

The adsorption of carbon dioxide on graphene sheets was theoretically investigated using density functional theory (DFT) and MP2 calculations. Geometric parameters and adsorption energies were computed at various levels of theory. The CO2 chemisorption energies on graphene-C40 assuming high pressure are predicted to be 71.2-72.1 kcal/mol for the lactone systems depending on various C-O orientations at the UCAM-B3LYP level of theory. Physisorption energies of CO2 on graphene were predicted to be 2.1 and 3.3 kcal/mol, respectively, at the single-point UMP2/6-31G** level of theory for perpendicular and parallel orientations.

DFT study on the sensitivity of open edge graphene toward CO2 gas

“…is in good agreement with the results of Lee et al [57]. We also repeated the calculations with ωB97xD functional.…”

Graphene and Graphene‐Based Materials in Biomedical Science

“…Wide range of analytes like, biomolecules, chemicals, and gas/vapors have been detected by using graphene‐based sensors . In this case the adsorption of gas molecules on graphene is the major focus of many research . Many of the research works have been performed on the adaptibility of GNR for the selective and sensitive sensing of NH 3 , NO 2 , CO, O 2 , N 2 , CO 2 , and NO .…”

Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes

“…47 Wavefunction based studies of such systems are limited to the CO 2 -ovalene complex at the MP2/6-31G level of theory so far. 48 As such, a systematic benchmarking of successively larger CO 2 -PAH complexes with high-level wavefunction methods is needed to identify the most appropriate DFT variants.…”