Investigation of N-doped Graphene as an Absorbent for some Gases: A DFT Study
Subject Areas : International Journal of Bio-Inorganic Hybrid Nanomaterials
Keywords: DFT, Different Properties, Nitrogen-doped graphene sheet, Some gases,
Abstract :
At the present theoretical study, DFT calculations were performed for elucidating thereaction, 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.