Atomistic Insight into the Hydration States of Layered Double Hydroxides.

ABSTRACT: Effective protective coatings are an essential component of lightweight engineering materials in a large variety of applications as they ensure structural integrity of the base material throughout its whole service life. Layered double hydroxides (LDHs) loaded with corrosion inhibitors depict a promising approach to realize an active corrosion protection for aluminum and magnesium. In this work, we employed a combination of density functional theory and molecular dynamics simulations to gain a deeper understanding of the influence of intercalated water content on the structure, the stability, and the anion-exchange capacity of four different LDH systems containing either nitrate, carbonate, or oxalate as potential corrosion inhibiting agents or chloride as a corrosion initiator. To quantif

SUBMITTER: Li X 

PROVIDER: S-EPMC9016811 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature