Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations


Carlos Eduardo Rodríguez García

Studies of hydrogen sulfide (H2S) and ammonia (NH3) adsorption on phosphorus (P) and silicon (Si) doped graphene are
performed by ab initio calculations using the periodic density functional theory (DFT). The P and Si incorporation in graphene
distorts the unit cell altering the bond lengths and angles. Unlike the pristine, the phosphorus-doped graphene shows a metallic
behavior, and the silicon-doped graphene is a semiconductor with an energy gap of 0.25 eV.Moreover, the electronic properties of
phosphorus-doped graphene may change with the adsorption of hydrogen sulfide and ammonia. However, the silicon-doped
graphene only shows changes with the adsorption of hydrogen sulfide. In addition, the silicon-doped graphene exhibits chemisorptionwhen
interacting with ammonia. According to the obtained results, phosphorus-doped graphene is suitable as a gas sensor
of hydrogen sulfide and ammonia, in contrast with the silicon-doped structure, which may be used as a sensor of hydrogen sulfide.

Artículo-CERG 11 2019