Two main conformations were found for methylarsenicals onto Phos and PhosO nanoadsorbents (Fig. ): (i) lying-down, where the substituents (CH3 and OH) are oriented towards the adsorbent surface (Fig. ); (ii) standing, where the As atom confronts straightforward to the adsorbent surface (Fig. ). In the cases of methylarsenicals absorbed onto intrinsic phosphorene, lying-down conformations were obtained for MMA III and DMA III , but a standing conformation for TMA III ; these systems show intermolecular bond lengths on the range of dPhos-As=2.8-4.1 Å and adsorption energy of up to 0.58 eV. In Literature cases offer a comparative landscape of these results since are reached adsorption energies of 0.5 to 1.5 eV, in the case of iAs III neutral species interacting with Phos and Ni/Cu-doped phosphorene, respectively . Another theoretical study considering iAs III and methylated As III adsorbed onto doped Fe/Al-doped graphene reaches adsorption energies of 1.7 eV ; the adsorption mechanism is mainly related to monodentate complexation of the pollutant due to bond formation between oxygen and the doping metal.