Surface water H-bonding network is key controller of selenate adsorption on [012] α-alumina: An Ab-initio study.

ABSTRACT: Selenate adsorption onto metal oxide surfaces is a cost-effective method to remove the toxin from drinking water systems. However, the low selectivity of metal oxides requires frequent sorbent replacement. The design of selective adsorbents is stymied because the surface factors controlling selenate adsorption remain unknown. We calculate adsorption energies of selenate on the (012) α-Al₂O₃ surface using density functional theory to unravel the physics that controls adsorption. Our model is validated against experiment by correctly predicting selenate removal efficiency as a function pH. We find that the selenate adsorption energy on the anhydrous α-Al₂O₃ surface is surprisingly anti-correlated with the fully solvated adsorption energy; therefore

SUBMITTER: Gupta S 

PROVIDER: S-EPMC9007919 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature