abstract
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this purpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT-.
keywords
PERFORMANCE; SIMULATION; INTERCALATION; DELAMINATION; PROTECTION; NANOSHEETS; COATINGS
subject category
Chemistry; Science & Technology - Other Topics; Materials Science; Physics
authors
Leruth, GN; Kuznetsova, A; Tedim, J; Gomes, JRB; Galvao, TLP
our authors
Alena Kuznetsova
Research Fellowship
João Tedim
Associate Professor
José R. B. Gomes
Principal Researcher
Tiago Luís Pereira Galvão
Assistant ProfessorGroups
G3 - Electrochemical Materials, Interfaces and Coatings
G6 - Virtual Materials and Artificial Intelligence
Projects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Dados Inteligentes para Desenhar Inibidores de Corrosão (DataCor)
Nano-argilas para remoção/captura de fosfatos (P) e sua reutilização como fertilizante (NATURAL)
acknowledgements
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). It was also financed in the framework of projects DataCor (POCI-010145-FEDER-030256 and PTDC/QUI-QFI/30256/2017, https://datacorproject.wixsite.com/datacor), NATURAL (CENTRO-01-0247-FEDER-047080), and the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement ID 101007430 (COAT4LIFE). Alena Kuznetsova thanks FCT for an individual PhD grant (SFRH/BD/89490/2012).