Abstract
Context
Electroplated zinc layers have shown excellent corrosion resistance, especially those are stable in the atmosphere after the passivation, and therefore zinc electroplating is widely used in various fields such has mechanical, vehicle, construction, and ironware industries.
Benzalacetone (BA) was reported as brighteners for zinc deposition, while polyoxyethylene nonylphenylether (NP) was used as levelers or carriers for zinc electroplating. Sodium benzoate (SB) and dispersant NNO cooperatively act as auxiliary additives.
Quantum chemical parameters (QCPs) of four additives were calculated by using DFT, and MD simulations were performed. By comparing binding energies of four additives (benzalacetone (BA), sodium benzoate (SB), polyoxyethylene nonylphenylether (NP) and dispersant NNO), with Zn (001) surface, BA has the lowest binding energy, which is due to the lowest hardness parameter, and NNO has the highest binding energy, which is due to the highest dipole moment despite its small hardness parameter.
Methods
For DFT calculation, NWChem was employed, which uses the Gaussian basis set. The B3LYP functional was used for exchange-correlation interaction between electrons, and the 6-311G+ (d,p) basis sets were used for all the atoms. Solvation effect was considered by using COSMO (COnductor-like Screening MOdel), in which the dielectric constant of solvent was set to 78.54 of water. For dispersion correction, DFT-D method of Tkatchenko and Scheffler (TS) was used.
MD simulations were performed by using GULP (General Utility Lattice Program) code with Dreiding forcefield and atomic Hirshfeld charges from DFT calculations. MD simulations were performed on the conditions of NVT ensemble with a step of 1 fs and simulation time of 500 ps at 298 K and 323 K. To consider solvation effect, 1,000 water molecules were inserted into the box.
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Data availability
All data generated or analysed during this study are included in this published article.
Code availability
All the calculations were performed by using NWChem and GULP code.
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Acknowledgements
The simulation has been carried out on the HP Blade System c7000 (HP BL460c) that is owned and managed by Faculty of Materials Science, Kim Il Sung University.
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The first draft of the manuscript was written by Song-Kyun Ri and all authors commented on previous versions of the manuscript.
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Ri, SK., Kang, JH., Pak, MC. et al. Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating. J Mol Model 29, 296 (2023). https://doi.org/10.1007/s00894-023-05686-2
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DOI: https://doi.org/10.1007/s00894-023-05686-2