First principle calculations of ammonia adsorption on intrinsic and S‑doped graphene

Consequently, this article employs simulation software to model and simulate both materials and intrinsic graphene. Subsequently, we obtained the corresponding energy band diagrams, density of states diagrams, and charge transfer diagrams for both materials. The models for ammonia adsorption by both materials were then optimized, and the energy band diagrams, density of states diagrams, charge transfer, and adsorption energy of both materials post-ammonia adsorption were calculated. Based on the analysis of the calculation and experimental results, it was concluded that sulfur doping enhances the material's conductivity, ammonia adsorption, and the sensor's detection capability for ammonia.