Modelling the strength of mineral-organic binding: organic molecules on the α-Al₂O₃(0001) surface.

ABSTRACT: Organic carbon (OC) is an essential component of soil. Sorption of OC to oxide mineral surfaces is a key process in soil preservation due to its ability to protect OC from microbial degradation. To understand the sorption of OC in soils and obtain a quantitative description of the binding of organic molecules to soil minerals, we investigated the binding of water and small organic molecules, typical building blocks of OC, on α-Al₂O₃, a common soil mineral. α-Al₂O₃ was modelled using (0001)-oriented periodic slabs, using density functional theory calculations with empirical dispersion correction. For water, dissociative adsorption was energetically preferred to molecular adsorption. Amine, amide and carboxylic acid functional groups were found to

SUBMITTER: Ahmad A 

PROVIDER: S-EPMC9514380 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature