Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations- A case for benzyl azide and butyn-1-ol on Cu surface

D Kumar and V Jain and B Rai, CORROSION SCIENCE, 195, 109960 (2022).

DOI: 10.1016/j.corsci.2021.109960

We have employed DFT and ReaxFF simulations to explain synergism between benzyl azide (BA) and butyn-1-ol (BOL) molecules for copper. DFT computed HOMO-LUMO gaps (eV) follow the trend: BA-BOL (5.58) < BA (5.85) BOL (7.07); while the interaction energy magnitudes, |Eint| (eV) for most stable configurations on Cu (111) surface follow the trend: BA-BOL (2.55) BA-BA (2.11) > BOL-BOL (0.62) validating synergism. Lateral interactions between NBA-HBOL are possibly responsible for synergism. ReaxFF simulations, although significantly faster, agree qualitatively with DFT. Thus, an intelligent use of DFT and ReaxFF can help expedite screening of synergistic inhibitors for industrial applications.

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