A Density Functional Theory Study of Adsorption Ethionamide on the Surface of the Pristine, Si and Ga and Al-Doped Graphene

Document Type : Research Article

Authors

Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN

Abstract

In this research, the adsorption behavior of pristine, Si- and Ga- and Al-doped graphene is investigated toward ethionamide (EA) using Density Functional Theory (DFT) calculations. Total energies and geometry optimizations were obtained and Density of State (DOS) analysis was performed at B3lyp level of theory with the 6-31G* basis set. The adsorption energy (Ead) between EA and the pristine, Si-, Ga- and Al-doped graphene is changed in the following order: Ga-Complex-N(ring) > Al- Complex-N(ring) > Si-Complex-N(ring) > Complex-S. The Ead of the Graphene-EA complex is -2.552 kcal/mol, which is low and shows that the adsorption is physical. The % ΔEg= -59.61% for Si-doped graphene EA shows the high sensitivity of the Si-doped graphene to the adsorption of EA. The Eg for Ga-doped graphene-EA decreases significantly from 2.35 to 1.11 eV and the rate of change is %ΔEg = -52.75%, showing the high sensitivity of Ga-doped graphene to the adsorption of EA. However, the high Ead of -36.66 kcal/mol shows that the Ga-doped graphene can be used as a suitable sensing device only at higher temperatures. The % ΔEg= -58.98 % for Al-doped graphene-EA indicates the high sensitivity of the Al-doped graphene to the adsorption of EA. The Ead of -34.53 kcal/mol can be used as a suitable sensing device only at higher temperatures.

Keywords

Main Subjects


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[118] Zhao T.H., He Z.Y., Chu Y.M., Sharp Bounds for the Weighted Hölder Mean of the Zero-Balanced Generalized Complete Elliptic Integrals, Computational Methods and Function Theory, 21(3): 413-426 (2021).
[119] Zhao T.H., Wang M.K., Chu Y.M., Concavity and Bounds Involving Generalized Elliptic Integral of the First Kind, J. Math. Inequal., 15(2): 701-724 (2021).
[120] Chu H.H., Zhao T.H., Chu Y.M., Sharp Bounds for the Toader Mean of order 3 in Terms of Arithmetic, Quadratic and Contraharmonic Means, Mathematica Slovaca, 70(5):1097-1112 (2020).
[121] Zhao T.H., He Z.Y., Chu Y.M., On Some Refinements for Inequalities Involving Zero-Balanced Hypergeometric Function, AIMS Math, 5(6): 6479-6495(2020).
[122] Zhao T.H., Wang M.K., Chu, Y.M., A Sharp Double Inequality Involving Generalized Complete Elliptic Integral of the First Kind, AIMS Math, 5(5): 4512-4528 (2020).
[124] Zhao T.H., Zhou B.C., Wang M.K., Chu Y.M., On Approximating the Quasi-Arithmetic Mean, Journal of Inequalities and Applications, 2019(1): 1-12 (2019).
[125] Chu, Y.M., Zhao T.H., Concavity of the Error Function with Respect to Hölder Means, Math. Inequal. Appl., 19(2): 589-595 (2016).
[126] Zhao T.H., Shen Z.H., Chu Y.M., Sharp Power Mean Bounds for the Lemniscate Type Means, Revista de la Real Academia de Ciencias Exactas, Físicas y Naturales. Serie A. Matemáticas, 115(4): 1-16 (2021).
[127] Song Y.Q., Zhao T.H., Chu Y.M., Zhang X.H., Optimal Evaluation of a Toader-Type Mean by Power Mean, Journal of Inequalities and Applications, 2015(1): 1-12 (2015).
[128] Chu Y.M., Zhao T.H., Convexity and Concavity of the Complete Elliptic Integrals with Respect to Lehmer Mean, Journal of Inequalities and Applications, 2015(1): 1-6 (2015).
[129] Zhao T.H., Yang Z.H., Chu Y.M., Monotonicity Properties of a Function Involving the psi Function with Applications, Journal of Inequalities and Applications, 2015(1): 1-10 (2015).