Journal
MATERIALS TODAY COMMUNICATIONS
Volume 22, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.mtcomm.2019.100693
Keywords
Ni-W alloy; HF; B3LYP; Additives; DFT; Monte Carlo Simulation
Categories
Funding
- Science and Engineering Research Board, Department of Science and Technology, Government of India [PDF/2017/002908]
- National Natural science Foundation of China [51871114, 51804138]
- National Key Research and Development program of China [2016YFB0301400]
- Natural Science Foundation of Jiangxi Province [20161BAB206136, GJJ180430]
- King Abdulaziz University's High-Performance Computing Centre (Aziz Supercomputer)
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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.
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