Formation of the OOH radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics
Résumé
The ability of boehmite surface to stabilize reactive oxygen species (ROS) was investigated with density functional theory (DFT) calculations. We provide evidence that the O2 -radical is stabilized at the AlOOH boehmite terrace defect-free surface, and that step favors the formation of the OOH radical without activation energy required. These tendencies are confirmed when considering the explicit presence of water solvent. We propose that gallic acid (GA), a non-expensive, non-toxic, natural product and radical scavenger, may form a full layer on the (101) stepped boehmite surface. The quenching of O2- to OOH reaction on the GA-functionalized boehmite surface is investigated. It is shown that gallic acid passivates the surface and that the formation of the OOH radical is consequently inhibited. The interaction of the GA-functionalized boehmite surface with water mimicking the body fluid is also investigated by means of DFT-based molecular dynamics simulations at room temperature. Hydrogen bonds between the functionalized GA layer and the immediate interfacial water are characterized.
Mots clés
oxygen radical
reactive oxygen metabolite
surface property
Self-assembled monolayer
drug antagonism
Aluminum Oxide
Gallic Acid
Boehmite
scavenger
aluminum oxide hydroxide
solvent
adsorption
article
chemical structure
density functional theory
hydrogen bond
molecular dynamics
theoretical study
Al(III) toxicity
chemical model
chemistry
DFT
Aluminum Hydroxide
Hydrogen Bonding
Models
Chemical
Molecular
Molecular Structure
Reactive Oxygen Species
Solvents
Surface Properties
Water