Title of article
Investigation of N-doped Graphene as an Absorbent for some Gases: A DFT Study
Author/Authors
Yousefian, Z. Nanotechnology Research Center - Research Institute of Petroleum Industry (RIPI), Tehran, Iran , Mohammad-Taheri, M. Nanotechnology Research Center - Research Institute of Petroleum Industry (RIPI), Tehran, Iran
Pages
4
From page
111
To page
114
Abstract
At the present theoretical study, DFT calculations were performed for elucidating the
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.
Keywords
DFT , Some gases , Nitrogen-doped graphene sheet , Different Properties
Journal title
International Journal of Bio-Inorganic Hybrid Nanomaterials
Serial Year
2019
Record number
2521814
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