Corrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory
Muhamad Husaini Abu Bakar1, Mohamad-Syafiq Mohd-Kamal2, Sazali Yaacob3
1Muhamad Husaini Abu Bakar, Head of Research and Innovation, System Engineering and Energy Laboratory (SEELAB), Universiti Kuala Lumpur – Malaysian Spanish Institute, Kulim Hi-Tech Park, Malaysia.
2Mohamad-Syafiq Mohd-Kamal, System Engineering and Energy Laboratory (SEELAB), Universiti Kuala Lumpur – Malaysian Spanish Institute, Kulim Hi-Tech Park, Malaysia.
3Sazali Yaacob, Department of Electrical and Electronics, Universiti Kuala Lumpur – Malaysian Spanish Institute, Kulim Hi-Tech Park, Malaysia.
Manuscript received on 11 March 2019 | Revised Manuscript received on 15 March 2019 | Manuscript published on 30 July 2019 | PP: 3706-3712 | Volume-8 Issue-2, July 2019 | Retrieval Number: B2884078219/19©BEIESP | DOI: 10.35940/ijrte.B2884.078219
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: Metal-air batteries are demanded in nowadays as a potential replacement of lithium based batteries in storage applications. Because of corrosion occur in metal electrode, this corrosion limited the performance lifetime of the metal-air batteries. The aims of this paper to evaluate the performance inhibition efficiency of phenol derivatives using quantum approach. An inhibitors efficiency of eight phenol derivatives was calculated using Density Functional Theory (DFT) with B3LYP functional and 6-311(d,p) basis set. The parameter of electronic structure was calculated to determine the inhibition efficiency. All of the phenol derivatives led to an increase in inhibition efficiency except 5-Methyl-2-nitrophenol and 4-(Methoxycarbonyl)phenol. DFT show that Phenol, 2,6-dimethoxy-4-2-(2-propenyl) is higher inhibitor efficiency at 94%. As a conclusion, phenol derivatives extracted from the pyrolysis can be used as inhibitor to reducing the corrosion on metal.
Index Terms: Density Functional Theory, HOMO-LUMO, Organic Inhibitor, B3LYP.
Scope of the Article: High Performance Concrete