We compare the As-PhosO complexes in an implicit and explicit solvation environment (Fig. ). As can be seen, H2O molecules form hydrogen-bonded clusters around the As-PhosO complexes, without pollutant desorption or pollutant decomposition in other agrees with experimental results in phosphorene surfaces , increasing the chargetransfer and polarizing stabilizing effects as a result of orbital interactions. At this point, it is necessary to point out co-existing anionic species (such as Cl -, CO3 2-, PO4 3-, and SO4 2-) can slightly suppress the arsenic adsorption capacity of oxidized layered materials .