Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Special binding sites in graphene are bene cial for near surface interaction. These binding sites are provided by single atom catalyst results in the modi cation of electronic characteristics of graphene and its derivatives which largely extend their application as gas sensors. In present work, transition metal atom iron supported on nitrogen doped graphene (FeN/G) was analyzed by density functional theory. The effect of gas adsorption on the structural and electronic properties were investigated with adsorption energy, charge transfer, work function and band structure. The results indicate chemisorption nature of CO, NO and NO 2 with strong adsorption energies of -1.641 eV, -2.081 eV and − 1.345 eV. They induced spin polarization when adsorbed on the graphene support which drastically modulate the electronic characteristics of the substrate. While other gas molecules (CO 2 , H 2 S and NH 3 ) with adsorption energies of -0.154 eV, -0.371 eV and − 0.46 eV were weakly physisorbed and electron donor in nature. SO 2 exhibited weak chemisorption at a value of -0.62 eV. Nitrogen containing gas molecules of NO, NO 2 and NH 3 showed band gap shortening with increasing conductivity as compared to bare iron embedded graphene supported structure. On the basis of investigation, the structure has potential application for detection of NO and NO 2 .

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High sensitivity of s-triazine based g-C3N4 surface to pollutant gases

Basreh Arani,

Tavangar,

Zergani

2024

Applied Surface Science

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Adsorption of H2, N2, CO, H2S, NH3, SO2 and CH4 on Li-functionalized graphitic carbon nitride investigated by density functional theory

Cited by 8 publications

References 43 publications

The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation

The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation

Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

High sensitivity of s-triazine based g-C3N4 surface to pollutant gases

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