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

Special binding sites in graphene are beneficial for near-surface interaction. These sites, which supplied by single-atom catalysts, change the electronic characteristics of and its derivatives, greatly expanding potential use as gas sensors. Iron–nitrogen–carbon is reflected one most effective substitutes platinum oxygen reduction reactions. The selection carbon-enclosed FeN4 moieties, serve catalytically active centers, among top priorities. Current research focuses heavily on moieties from a sensing perspective. In present work, transition metal atom iron supported nitrogen-doped (FeN/G) was analyzed density functional theory. effect adsorption structural properties investigated with energy, charge transfer, work function, band structure. results indicate chemisorption nature carbon monoxide (CO), nitrogen oxide (NO), dioxide (NO2) strong energies − 1.641 eV, 2.081 1.345 eV. They induced spin polarization when adsorbed support, drastically modulated substrate. While other molecules dioxide, hydrogen disulfide, ammonia (CO2, H2S, NH3) 0.154 0.371 0.460 eV were physisorbed served electron donors, sulfur (SO2) exhibited weak at value 0.620 Nitrogen-containing NO, NO2, NH3 showed gap shortening increasing conductivity compared to bare embedded Based investigation, structure has application detection NO NO2 gases.