DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

Abstract

Corrosion is one of the problems that most industries face. Our aim in the current study is to perform density functional theory calculations and Monte Carlo simulation to theoretically investigate the corrosion inhibition of the copper (1 1 1) surface by tetrazole molecules and a group of their derivatives. These compounds have electron-donating groups (CH3, CH3O, and OH) and electron-withdrawing groups (F, CN, and NO2). Two different isomeric forms of tetrazole molecules and their derivatives, including 1H and 2H tautomers, were studied in two configurations, parallel and perpendicular to the Cu (1 1 1) surface. With the help of DMol3 calculations, the most important parameters related to the molecular ability of tetrazole derivatives as corrosion inhibitors include the adsorption energy (ΔE), E HOMO, E LUMO, E gap, and issues related to chemical reactions, including total hardness (η), electronegativity (χ), and electron fraction transitions from the anti-corrosion molecule to the copper atom (ΔN), were calculated and compared in the tetrazole molecules and their derivatives. Also, with the help of adsorption locator calculations, the inhibitory effects of these compounds were theoretically investigated in an acidic environment. Through these calculations, it was determined that tetrazole molecules with electron-donating groups adsorbed perpendicularly to the copper (1 1 1) surface, by forming a stronger bond, are considered suitable corrosion inhibitors. Also, among the examined molecules, the 2H-tetrazole isomer form plays a more influential role than the 1H-tetrazole form.

Ingenious Modulation of Third-Order Nonlinear Optical Response of Zr-MOFs through Defect Engineering Based on a Mixed-Linker Strategy

“…The generalized gradient approximation (GGA) method with Perdew−Burke−Ernzerhof (PBE) function was employed to describe the interactions between core and electrons. 59 The force and energy convergence criteria were set to 0.002 Ha Å −1 and 10 −5 Ha, respectively. When the optimization was completed, the orbital calculation was performed.…”

“…The DFT calculations were performed using the Dmol3 module of Material Studio 2020. The generalized gradient approximation (GGA) method with Perdew–Burke–Ernzerhof (PBE) function was employed to describe the interactions between core and electrons . The force and energy convergence criteria were set to 0.002 Ha Å –1 and 10 –5 Ha, respectively.…”

Smart Doped Polyaniline Coating for Wireless Anodic Protection of AISI 304 Stainless Steel in a Corrosive Medium Containing Sulfate and Chloride Ions: Electrochemical and DFT Evaluations

“…The higher d E ads /d N i values for PANI/H 2 SO 4 and PANI/HNO 3 (−1893 and 795 kcal/mol) convey a higher polymerization rate, which verifies the measured thickness in Figure . Also, the higher deformation energy values of the PANI films doped with HSO 4 – and NO 3 – (−1877 and −880 kcal/mol, respectively) confirm their lower solubility over time and under harsh conditions (Figures and ) …”

“…That is why it may not continue anodic protection for long immersion times. 21 The chemical reactivity of the PANI can be evaluated by calculating the hardness, softness, and electronegativity from the band gap energy (HOMO and LUMO difference). A chemically soft polymer has a small band gap and high polarizability.…”

Performance of a novel cobalt phthalocyanine sulfonamide‐based catalyst for oxidative desulphurization of gas condensate

“…The presence of sulphur compounds in fuel products has a destructive effect on the environment due to conversion to SO x during fuel combustion. [1][2][3][4][5][6][7][8] There are different methods for desulphurization such as hydro desulphurization (HDS), [9][10][11] oxidative desulphurization (ODS), [12,13] adsorption, [14,15] and bio desulphurization (BDS). [10,16] In the industrial large scale, HDS is a well established method and hydrogen is reacted with sulphur compounds at high temperature and pressure (up to 400 C, 100 atm) in the presence of metallic catalyst.…”