Arsenicals are toxic compounds affecting human and animal health due to its high toxicity, where As(III) is more toxic than As(V). To find effective methods for As(III) removal from water, density functional theory calculations were implemented to expands the use of phosphorene based materials for the As(III) adsorption. It is shown that As(III) form bi(mono)dentate inner-sphere surface complexes with Fe-doped phosphorene nanoadsorbents in water at room temperature, where an adatom doping scheme reaches the highest adsorption stability. The interaction is chemical and energetically dominated by permanent electrostatics, polarization and charge-transfer stabilizing effects. The adsorption efficiency remains stable in the presence of water molecules from acid to neutral pH; while, alkaline solutions could be used for the regeneration of the nanoadsorbents. Further analyses also show the proposed nanoadsorbents could be implemented for the directly and simultaneously removal of As(III) and As(V) from contaminated water, where energy-saving is achieved by avoiding the pre-oxidation process to convert As(III) into As(V). Therefore, Fe-doped phosphorene emerges as a useful material for arsenic remediation.

砷是具有高毒性的有毒化合物，由于其高毒性，其中As（III）的毒性高于As（V）。为了找到从水中去除As（III）的有效方法，实施了密度泛函理论计算，以扩展磷基材料在As（III）吸附中的应用。结果表明，As（III）在室温下与Fe掺杂的磷烯纳米吸附剂形成双（单）齿内球表面配合物，其中原子掺杂方案达到了最高的吸附稳定性。这种相互作用是化学的，并且在能量上主要由永久性静电，极化和电荷转移稳定作用主导。在从酸到中性pH的水分子存在下，吸附效率保持稳定。而，碱性溶液可用于纳米吸附剂的再生。进一步的分析还表明，拟议的纳米吸附剂可用于直接和同时从污染水中去除As（III）和As（V），通过避免预氧化过程将As（III）转化为砷来实现节能。 As（V）。因此，Fe掺杂的磷烯成为砷修复的有用材料。