Please use this identifier to cite or link to this item: https://doi.org/10.15480/882.4331
Publisher DOI: 10.1021/acsomega.2c01115
Title: Atomistic insight into the hydration states of layered double hydroxides
Language: English
Authors: Li, Xuejiao 
Würger, Tim 
Feiler, Christian 
Meißner, Robert  
Serdechnova, Maria 
Blawert, Carsten 
Zheludkevich, Mikhail L. 
Issue Date: 2-Apr-2022
Publisher: American Chemical Society
Source: ACS Omega 7 (14): 12412-12423 (2022-04-12)
Journal: ACS Omega 
Abstract (english): 
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 quantify the structural change, we studied the atom density distribution, radial distribution function, and orientation of the intercalated anions. Additionally, we determined the stability of the LDH systems by calculating their respective hydration energies, hydrogen-bonded network connected to the intercalated water molecules, as well as the self-diffusion coefficients of the intercalated anions to provide an estimate for the probability of their release after intercalation. The obtained computational results suggest that the hydration state of LDHs has a significant effect on their key properties like interlayer spacing and self-diffusion coefficients of the intercalated anions. Furthermore, we conclude from our simulation results that a high self-diffusion coefficient which is linked to the mobility of the intercalated anions is vital for its release via an anion-exchange mechanism and to subsequently mitigate corrosion reactions. Furthermore, the presented theoretical study provides a robust force field for the computer-assisted design of further LDH-based active anticorrosion coatings.
URI: http://hdl.handle.net/11420/12588
DOI: 10.15480/882.4331
ISSN: 2470-1343
Institute: Kunststoffe und Verbundwerkstoffe M-11 
Document Type: Article
More Funding information: Funding by the Helmholtz-Zentrum Hereon I2B project MUFfin is gratefully acknowledged.
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
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