Otherwise, the stabilization gained by polarization effects (EPOL) is almost equivalent to the stability gained through electrostatic forces (EELECEPOL), which are accounting together for up to 82% of the total stabilizing energy (Fig. ). Therefore, the inner-sphere surface complexation of As(V) species on phosphorene oxide is driven by the interplay of electrostatic and polarization effects. In this regard, when adsorbent and adsorbate approach, negatively charged As(V) species cause an intense on-fragment relaxation of the PhosO nanoadsorbents due to As(V) nuclei/electrons and vice-versa; this relaxation occurs in the form of density rearrangements that create induced multipole moments favorably aligned (polarization), which increase the magnitude of electrostatic forces and, subsequently, the adsorption stability. Additionally, the charge-transfer stabilization (ECT) term shows a high contribution of up to 25% in the As(V)-PhosO complexes as a result of the high electron transfer (0.6|e|) in the As(V)→PhosO direction, which is resulting of the polarizing phenomena as noted above. Additionally, dispersion effects play a minor role in the As(V)-PhosO complexes, standing for up to 5% of the total stabilizing energy and in agreement with an inner-sphere adsorption mechanism.