Thermal stability of NO on Ga-doped graphene and effect of external electric field

摘要: Abstract In this work, Ga-doped graphene with externally applied electric field was evaluated for NO gas sensing. particular, density functional theory and ab initio molecular dynamics calculations were carried out to study the thermodynamic properties thermal stability of adsorbed on reveal feasibility detection. The desorption temperature time determined by method chemical kinetic theory. To explain adsorption/desorption mechanism, structural parameters, charge transfer electronic analyzed discussed. results showed that would be desorbed from when higher than 580 K. It also found highest working a sensor detection 445 K, assuming response is order microsecond. adsorption configurations interaction between can noticeably enhanced applying an field, so energy are both increased. in provide new strategy regulate process graphene, making it possible used as sensor.