Insight into the nature of the ionic interactions between some aldehydes and Ni-W alloy: A theoretical study

• Published in: Materials today communications 2020-03, Vol.22, p.100693, Article 100693
• Main Authors: Kumar, U. Pramod, Albrakaty, Roqaya H., Wazzan, Nuha, Obot, I.B., Safi, Zaki S., Shanmugan, S., Liang, Tongxiang
• Format: Article
• Language: English
• Subjects: Additives; B3LYP; DFT; Monte Carlo Simulation; Ni-W alloy
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2019.100693

Despite the increasing interest in the application of organic molecules as additives in the Ni-W alloy plating baths for scaling down corrosion process, their reactivity and their adsorption mechanism remains unknown. The present study has been performed to provide atomic and molecular level insights on the performance of benzaldehyde, salicylaldehyde and vanillin to inhibit the corrosion process during Ni-W alloy plating. Several reactivity parameters of the three investigated molecules were computed and correlated with their inhibition activities using quantum chemical calculations while their adsorption energies were obtained using the Monte Carlo simulations. Based on the theoretical results, the performance of the three molecules followed the order: vanillin > salicylaldehyde > benzaldehyde. The obtained theoretical results were in agreement with prior experimental findings and provide a comprehensive understanding on the interactions between additives molecules and Ni-W alloy surface. This study can further provide a theoretical framework for the design of new organic additives for Ni-W alloy plating in various machinery and manufacturing industries.