Understanding the Effect of Single Atom Cationic Defect Sites in an Al2O3 (012) Surface on Altering Selenate and Sulfate Adsorption: An Ab Initio Study.

ABSTRACT: Adsorption is a promising under-the-sink selenate remediation technique for distributed water systems. Recently it was shown that adsorption induced water network re-arraignment control adsorption energetics on the α-Al2O3 (012) surface. Here, we aim to elucidate the relative importance of the water network effects and surface cation identity on controlling selenate and sulfate adsorption energy using density functional theory calculations. Density functional theory (DFT) calculations predicted the adsorption energies of selenate and sulfate on nine transition metal cations (Sc-Cu) and two alkali metal cations (Ga and In) in the α-Al2O3 (012) surface under simulated acidic and neutral pH conditions. We find that the water network effects had larger impact on the adsorption energy than the

SUBMITTER: Gupta S 

PROVIDER: S-EPMC10373637 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature