Molecular-level insights into the corrosion protection mechanism of Mg/Al CO32−-LDH films on steel in aqueous chloride environments
Source abstract
Abstract
Despite their thickness of only a few microns, layered double hydroxide (LDH) films offer excellent corrosion protection for steel. However, the lack of molecular-level comprehension of this protective mechanism has hindered the optimal design of LDH films. Herein, we developed a molecular model of Mg/Al-CO 3 2− -LDH and investigated the nanoscale characteristics of water and ions in proximity to the LDH surface. Results underscore a robust attachment of water and ions to the LDH surface, accompanied by the attenuation of diffusion as they approach. The diffusion of interfacial water is predominantly influenced by H-bond interactions stemming from hydroxyl groups on the LDH surface. Additionally, the impediment of Cl − diffusion can be attributed to both anionic competition adsorption and the chemical bonding interactions of LDH.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Layered Double Hydroxides Synthesis and Applications · Magnesium Oxide Properties and Applications · Corrosion Behavior and Inhibition
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (61)
Show source-provided references
1. Hydration states of AFm cement phases10.1016/j.cemconres.2015.02.011 ↗
2. Berendsen · 1981 · 331
3. Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions10.1016/j.jcis.2011.04.063 ↗
4. Nanoscale imaging of molecular adsorption10.1126/science.266.5190.1551 ↗
5. Enhanced Corrosion Resistance of Superhydrophobic Layered double Hydroxide Films with Long-Term Stability on Al Substrate10.1021/acsami.8b02280 ↗
6. Layered double hydroxide (LDH) for multi-functionalized corrosion protection of metals: a review10.1016/j.jmst.2021.05.078 ↗
7. In situ growth of Mg-Al hydrotalcite conversion film on AZ31 magnesium alloy10.1016/j.corsci.2011.06.003 ↗
8. Molecular-scale density oscillations in water adjacent to a mica surface10.1103/PhysRevLett.87.156103 ↗
9. Basic properties of Mg2+ 1-xAl3+ x layered double hydroxides intercalated by carbonate, hydroxide, chloride, and sulfate anions10.1021/ic00108a020 ↗
10. Molecular dynamics calculations of the electrochemical properties of electrolyte systems between charged electrodes10.1063/1.1320825 ↗
11. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field10.1021/jp0363287 ↗
12. Advances in Clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces10.1021/acs.jpcc.1c04600 ↗
13. Molecular dynamics study of aqueous uranyl interactions with quartz (010)10.1021/jp013250q ↗
14. Hierarchical layered double hydroxide nanocomposites: structure, synthesis and applications10.1039/C4CC07715F ↗
15. Enhanced corrosion resistance and applicability of Mg/Al-CO32- layered double hydroxide film on Q235 steel substrate
16. Enhancing interfacial bonding between epoxy and CSH using graphene oxide: an atomistic investigation10.1016/j.apsusc.2021.150896 ↗
17. Concentration-induced wettability alteration of nanoscale NaCl solution droplets on the CSH surface10.1039/D0CP06270G ↗
18. Unraveling disadhesion mechanism of epoxy/CSH interface under aggressive conditions10.1016/j.cemconres.2021.106489 ↗
19. The effect of the surface morphologies on the corrosion resistance of in situ growth MgAl-LDH based conversion film on AA608210.1016/j.surfcoat.2018.08.006 ↗
20. Effect of synthesis conditions on the controlled growth of MgAl-LDH corrosion resistance film: structure and corrosion resistance properties
21. Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics10.1180/0026461056930251 ↗
22. Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids10.1021/jp0732054 ↗
23. Layered materials as nanocontainers for active corrosion protection: a brief review
24. Molecular dynamics model to explore the initial stages of anion exchange involving layered double hydroxide particles
25. DFT study on MgAl-layered double hydroxides with different interlayer anions: structure, anion exchange, host–guest interaction and basic sites10.1039/C9CP05529K ↗
26. Fabrication of superhydrophobic marigold shape LDH films on stainless steel meshes via in-situ growth for enhanced anti-corrosion and high efficiency oil-water separation
27. One-pot synthesis of NiAl-CO3 LDH anti-corrosion coatings from CO2-saturated precursors10.1039/C5RA01969A ↗
28. Green synthesis of DyBa2Fe3O7.988/DyFeO3 nanocomposites using almond extract with dual eco-friendly applications: Photocatalytic and antibacterial activities10.1016/j.ijhydene.2022.02.175 ↗
29. Rapid microwave fabrication of new nanocomposites based on Tb-Co-O nanostructures and their application as photocatalysts under UV/Visible light for removal of organic pollutants in water
30. Molecular Modeling of Hydrotalcite Structure Intercalated with transition Metal Oxide Anions: CrO42- and VO4310.1021/jp2079499 ↗
31. LDH conversion films for active protection of AZ31 Mg alloy10.1016/j.jma.2022.09.014 ↗
32. LAMMPS-large-scale atomic/molecular massively parallel simulator
33. Structure of hydrated gibbsite and brucite edge surfaces: DFT results and further development of the ClayFF classical force field with metal–O–H angle bending terms10.1021/acs.jpcc.7b05362 ↗
34. Acid activation–based growth behaviors and enhanced corrosion resistance of layer-by-layer Mg/Al-CO32– layered double hydroxide film on a steel substrate10.1016/j.clay.2022.106589 ↗
35. Synthesis of layered double hydroxides (LDHs) with varying pH: a valuable contribution to the study of Mg/Al LDH formation mechanism10.1016/j.jpcs.2007.10.054 ↗
36. Durability of steel reinforced concrete in chloride environments: an overview10.1016/j.conbuildmat.2011.12.038 ↗
37. Optically transparent Li-Al-CO3 layered double hydroxide thin films on an AZ31 Mg alloy formed by electrochemical deposition and their corrosion resistance in a dilute chloride environment10.1016/j.corsci.2012.11.023 ↗
38. A comparative study and optimization of corrosion resistance of ZnAl layered double hydroxides films intercalated with different anions on AZ31 Mg alloys10.1016/j.surfcoat.2018.11.070 ↗
39. Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics10.1016/j.apsusc.2020.145743 ↗
40. First-principles molecular dynamics study on the surface chemistry and nanotribological properties of MgAl layered double hydroxides10.1039/D0NR08706H ↗
41. First principles study of the structure and chemistry of Mg-based hydrotalcite-like anionic clays10.1021/jp026339k ↗
42. Surface modification of layered double hydroxides and incorporation of hydrophobic organic compounds10.1016/j.matchemphys.2005.01.013 ↗
43. Molecular modeling of the structure and energetics of hydrotalcite hydration10.1021/cm000441h ↗
44. Effects of water and ions on bonding behavior between epoxy and hydrated calcium silicate: a molecular dynamics simulation study10.1007/s10853-021-06374-3 ↗
45. Achieving an acid resistant surface on magnesium alloy via bio-inspired design10.1016/j.apsusc.2019.01.181 ↗
46. Role of layered double hydroxides in setting, hydration degree, microstructure and compressive strength of cement paste10.1016/j.clay.2018.03.024 ↗
47. Evaluating the thermal and mechanical properties of GO-modified epoxy/C-S-H interface: an atomic investigation10.1007/s10853-022-07818-0 ↗
48. Synthesis, characterization and application of Co/Co3O4 nanocomposites as an effective photocatalyst for discoloration of organic dye contaminants in wastewater and antibacterial properties10.1016/j.molliq.2021.116405 ↗
49. Anionic formulation of electrolyte additive towards stable electrocatalytic oxygen evolution in seawater splitting10.1016/j.jechem.2022.04.004 ↗
50. Magnetite-facilitated growth of a layered double hydroxide film on steel for improved anti-corrosion10.1016/j.clay.2023.106899 ↗
51. Corrosion resistance of in-situ Mg-Al hydrotalcite conversion film on AZ31 magnesium alloy by one-step formation10.1016/S1003-6326(15)63799-2 ↗
52. Corrosion of in-situ grown MgAl-LDH coating on aluminum alloy10.1016/S1003-6326(15)63987-5 ↗
53. Growth behavior of MgAl-layered double hydroxide films by conversion of anodic films on magnesium alloy AZ31 and their corrosion protection10.1016/j.apsusc.2018.06.085 ↗
54. A novel Mg-Al-Co LDH/ MAO composite films on LA103Z MAGNESIUM-LITHIUM ALLOY AND ITS ACTIVE ANTI-CORROSION PErformance10.1080/0371750X.2021.2004239 ↗
55. Surface Wettability of Basal Surfaces of Clay Minerals: Insights from Molecular Dynamics simulation10.1021/acs.energyfuels.5b02142 ↗
56. A smart anti-corrosion coating based on triple functional fillers
57. Determining the bound water content of montmorillonite from molecular simulations10.1016/j.enggeo.2021.106353 ↗
58. Anion exchange behavior of (MAl)-Al-II layered double hydroxides: a molecular dynamics and DFT study10.1039/D0CP02537B ↗
59. Correlation between the d-value and the M2+:M3+ cation ratio in Mg-Al-CO3 layered double hydroxides10.1016/j.clay.2016.01.031 ↗
60. Correlation between the d-value and the M2+:M3+ cation ratio in Mg–Al–CO3 layered double hydroxides10.1016/j.clay.2016.01.031 ↗
61. In situ growth of corrosion resistant Mg-Fe layered double hydroxide film on Q235 steel10.1016/j.jcis.2021.12.018 ↗