Investigation of N-doped Graphene as an Absorbent for some Gases: A DFT Study

Abstract

At the present theoretical study, DFT calculations were performed for elucidating the<br />reaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped graphene absorbs most of the H2S gas.