Atomic-scale modelling of organic matter in soil: adsorption of organic molecules and biopolymers on the hydroxylated α-Al₂O₃ (0001) surface.

ABSTRACT: Binding of organic molecules on oxide mineral surfaces is a key process which impacts the fertility and stability of soils. Aluminium oxide and hydroxide minerals are known to strongly bind organic matter. To understand the nature and strength of sorption of organic carbon in soil, we investigated the binding of small organic molecules and larger polysaccharide biomolecules on α-Al₂O₃ (corundum). We modelled the hydroxylated α-Al₂O₃ (0001) surface, since these minerals' surfaces are hydroxylated in the natural soil environment. Adsorption was modelled using density functional theory (DFT) with empirical dispersion correction. Small organic molecules (alcohol, amine, amide, ester and carboxylic acid) were found to adsorb on the hydroxylated surfac

SUBMITTER: Ahmad A 

PROVIDER: S-EPMC10200349 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature