First-principles study of nitrogen-doped porous graphene for Na+, K+, Mg2+, and Ca2+ cations adsorption

Vacancies in graphene are places with altered chemical reactivity and the possibility of adjusting the properties of graphene by defective engineering. Understanding the chemical reactivity of such defects is essential for the successful implementation of carbon materials in advanced technologies such as adsorption and elimination of compounds. To improve the agricultural potential of saline soils, the elimination of the responsible cations including Na + , K + , Mg 2+ , and Ca 2+ with nitrogen-functionalized porous graphene (NPG) was considered by density functional theory (DFT) calculations. The adsorption energy as an important parameter of trapping has been calculated. The NBO results show strong interactions between lone pair (LP) of N with LP * of cations which reveals that the charge transfer plays an important role in the formation of the complex M/NPG. Our results demonstrate that NPG would be a potential candidate for salinity stress management with alkali and alkaline earth cation elimination.