Journal ArticleDOI
Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium – An electrochemical, XPS, FTIR and DFT study
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TLDR
In this paper, 2-mercaptobenzimidazole (MBI) and octylphosphonic acid (OPA) and their binary combinations on copper and aluminium were investigated by electrochemical methods, whereas the bonding of inhibitors was scrutinized by XPS and FTIR spectroscopies, wettability measurements, and DFT calculations.About:
This article is published in Corrosion Science.The article was published on 2021-04-15. It has received 109 citations till now. The article focuses on the topics: Copper.read more
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Insight into the anti-corrosion performance of two food flavors as eco-friendly and ultra-high performance inhibitors for copper in sulfuric acid medium.
Wenpo Li,Bochuan Tan,Shengtao Zhang,Xianlong Cao,Anqing Fu,Lei Guo,Riadh Marzouki,Riadh Marzouki,Wenpo Li +8 more
TL;DR: In this article, the anti-corrosion efficiency of DDD and DTDD were as high as 99.6% and 98.9%, respectively, in 0.5 mol/L H2SO4 media.
Journal ArticleDOI
Insight into the anti-corrosion performance of two food flavors as eco-friendly and ultra-high performance inhibitors for copper in sulfuric acid medium
TL;DR: In this article , the anti-corrosion efficiency of DDD and DTDD were as high as 99.6% and 98.9%, respectively, in 0.5 mol/L H2SO4 media.
Journal ArticleDOI
Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding
TL;DR: The MEPTIC (Molecular Electronic Properties To Inhibition-efficiency Correlation) approach as mentioned in this paper is one of the most commonly used in the literature, and illuminates some pitfalls that appear more or less frequently therein, such as the Δ N 3. 6 rule, inferences based on correlations obtained for only a few inhibitors, attributing significance to total energies, reliance on too small differences, etc.
Journal ArticleDOI
Solvothermal synthesis of functionalized carbon dots from amino acid as an eco-friendly corrosion inhibitor for copper in sulfuric acid solution.
TL;DR: In this paper, a novel N-doped carbon dots (N-CDs) were synthesized from citric acid and l-serine, and the results of FT-IR and X-ray photoelectron spectroscopy (XPS) showed that there are many unsaturated bonds and polar groups in the carbon dots.
Journal ArticleDOI
The corrosion inhibition and adsorption behavior of mercaptobenzimidazole and bis-mercaptobenzimidazole on carbon steel in 1.0 M HCl: Experimental and computational insights
M. Damej,Savaş Kaya,B. El Ibrahimi,H-S. Lee,A. Molhi,Goncagül Serdaroğlu,Mohammed Benmessaoud,Ismat H. Ali,S. El Hajjaji,Hassane Lgaz +9 more
TL;DR: In this article, a bis-mercaptobenzimidazole (bis-MBI) has been synthesized and characterized, in the aim to investigate and compare its corrosion inhibition performance with mercaptobenimidaxole (MBI), for carbon steel.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).