Density functional theory study of single Ni atom decorated N-doped graphene for high performance H2S sensor

Abstract In this study, we investigated adsorption and dissociation of H2S on one to three nitrogen atoms doping into Ni embedded graphene by density functional theory methods. It was found that N doping could not only enhance the adsorption interaction between H2S and adsorbents, but also regulate the electronic properties of supports. The charge transfer and PDOS were investigated to explore the electronic properties and adsorption behaviors. The dissociation reactions are not favorable thermodynamically and kinetically. Our results could provide useful information for design and fabrication of effective sensor for H2S detection with long-term sulfur durability.