Open AccessCorrosion Inhibitor Performance of Phenol Derivative using Density Functional Theory
Author(s) -
Muhamad Husaini Abu Bakar,
Mohamad-Syafiq Mohd-Kamal,
Sazali Yaacob
Publication year - 2019
Publication title -
international journal of recent technology and engineering
Language(s) - English
Resource type - Journals
ISSN - 2277-3878
DOI - 10.35940/ijrte.b2884.078219
Subject(s) - phenol , density functional theory , corrosion , metal , corrosion inhibitor , chemistry , derivative (finance) , pyrolysis , materials science , electrode , inorganic chemistry , computational chemistry , organic chemistry , financial economics , economics
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.