Abstract
Phosphorene has broad application prospects for adsorption due to the unique combination of ultrahigh surface-volume ratio and high chemical reactivity. The adsorption behavior of rare gases (He, Ne, Ar, Kr and Xe) on pristine and doped phosphorene systems were studied with first-principle calculation. The adsorption energies of rare gases on pristine phosphorene are comparable to graphene. The electronic structure of phosphorene can be widely tuned by doping heteroatoms. The adsorption abilities of rare gas on doped phosphorene are significantly enhanced, in particular for Li-doped phosphorene. The phosphorene with surface decorated is a promising material for capture of noble gases, especially for the radioactive Kr and Xe.
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