Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach

References

• Bouzidi A, Djedid M, Ad C, et al. Biosorption of Co (II) ions from aqueous solutions using selected local Luffa Cylindrica: adsorption and characterization studies. Mor J Chem. 2021;9(1):156–167. doi:10.48317/IMIST.PRSM/morjchem-v9i1.23215.
   Web of Science ®Google Scholar
• Attabi S, Mokhtari M, Taibi Y, et al. Electrochemical and tribological behavior of surface-treated titanium alloy Ti–6Al–4V. J Bio Tribo Corros. 2019;5(2). doi:10.1007/s40735-018-0193-5.
   PubMedGoogle Scholar
• Douche D, Elmsellem H, Anouar EH, et al. Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: gravimetric, electrochemical, DFT and molecular dynamics simulation investigations. J Mole Liquids. 2020;308:113042. doi:10.1016/j.molliq.2020.113042.
   Web of Science ®Google Scholar
• Elmsellem H, Harit T, Aouniti A, et al. Adsorption properties and inhibition of mild steel corrosion in 1 M HCl solution by some bipyrazolic derivatives: experimental and theoretical investigations. Prot Metals Phys Chem Surfa. 2015;51:873–884. doi:10.1134/S207020511505007X.
   Web of Science ®Google Scholar
• Winston Revie R. Uhlig’s corrosion handbook. 3rd ed. New York: Willey; 2011.
   Google Scholar
• Davis JR. Corrosion: understanding the basics. Ohio, USA: ASM International; 2000.
   Google Scholar
• Lasagni F, Lasagni A, Marks E, et al. Three-dimensional characterization of ‘as-cast’ and solution-treated AlSi12(Sr) alloys by high-resolution FIB tomography. Acta Materialia. 2007;55:3875–3882.
   Web of Science ®Google Scholar
• Requena G, Garcés G, Rodríguez M, et al. 3D architecture and load partition in eutectic Al-Si alloys. Adv Eng Materi. 2009;11:1007–1014.
   Web of Science ®Google Scholar
• Asghar Z, Requena G, Kubel F. The role of Ni and Fe aluminides on the elevated temperature strength of an AlSi12 alloy. Mater Sci Eng A. 2010;527:5691–5698.
   Web of Science ®Google Scholar
• Guimarães TAS, da Cunha JN, de Oliveira GA, et al. Nitrogenated derivatives of furfural as green corrosion inhibitors for mild steel in HCl solution. J Mater Res Technol. 2020;9:7104–7122. doi:10.1016/j.jmrt.2020.05.019.
   Google Scholar
• Ozcan M. Interfacial behavior of cysteine between mild steel and sulfuric acid as corrosion inhibitor. Acta Physico-Chimica Sin. 2008;24:1387–1392. doi:10.1016/S1872-1508(08)60059-5.
   Web of Science ®Google Scholar
• Toukal L, Belfennache D, Foudia M, et al. Inhibitory power of N,N(-(1,4-phenylene)bis(1-(4-nitrophenyl)methanimine) and the effect of the addition of potassium iodide on the corrosion inhibition of XC70 steel in HCl medium: theoretical and experimental studies. Int J Corros Scale Inhib. 2022;11(1):438–464. doi:10.17675/2305-6894-2022-11-1-26.
   Web of Science ®Google Scholar
• Azgaou K, Damej M, El Hajjaji S, et al. Synthesis and characterization of N-(2-aminophenyl)−2-(5-methyl-1H-pyrazol-3-yl) acetamide (AMPA) and its use as a corrosion inhibitor for C38 steel in 1 M HCl. experimental and theoretical study. J Molecul Struct. 2022;1266:133451. doi:10.1016/j.molstruc.2022.133451.
   Web of Science ®Google Scholar
• Toukal L, Foudia M, Haffar D, et al. Monte Carlo simulation and electrochemical performance corrosion inhibition whid benzimidazole derivative for XC48 steel in 0.5 M H2SO4 and 1.0 M HCl solutions. J Ind Chem Soc. 2022;99:100634. doi:10.1016/j.jics.2022.100634.
   Web of Science ®Google Scholar
• Elmsellem H, Nacer H, Halaimia F, et al. Anti-corrosive properties and quantum chemical study of (E)-4-methoxy-N-(methoxybenzylidene)aniline and (E)-N-(4-methoxybenzylidene)-4-nitroaniline coating on mild steel in molar hydrochloric. Int J Electrochem Sci. 2014;9:5328–5351.
   Web of Science ®Google Scholar
• Bakhshi K, Mollaamin F, Monajjemi M. Exchange and correlation effect of hydrogen chemisorption on nano V(100) surface: a DFT study by generalized gradient approximation (GGA). J Comput Theor Nanosci. 2011;8:763–768. doi:10.1166/jctn.2011.1750.
   Google Scholar
• Monajjemi M, Baie MT, Mollaamin F. Interaction between threonine and cadmium cation in [Cd(Thr)] (n = 1-3) complexes: density functional calculations. Russ Chem Bullet. 2010;59:886–889. doi:10.1007/s11172-010-0181-5.
   Web of Science ®Google Scholar
• Mobin M, Aslam R. Experimental and theoretical study on corrosion inhibition performance of environmentally benign nonionic surfactants for mild steel in 3.5% NaCl solution. Process Saf Environ Prot. 2018;114:279–295. doi:10.1016/j.psep.2018.01.001.
   Web of Science ®Google Scholar
• Singh A, Lin Y, Quraishi M, et al. Porphyrins as corrosion inhibitors for N80 steel in 3.5% NaCl solution: electrochemical, quantum chemical, QSAR and Monte Carlo simulations studies. Molecules. 2015;20(15):15122–15146. doi:10.3390/molecules200815122.
   PubMedGoogle Scholar
• Ali SA, Mazumder MAJ, Nazal MK, et al. Assembly of succinic acid and isoxazolidine motifs in a single entity to mitigate CO2 corrosion of mild steel in saline media. Arab J Chem. 2020;13:242–257. doi:10.1016/j.arabjc.2017.04.005.
   Web of Science ®Google Scholar
• Amar H, Benzakour J, Derja A, et al. A corrosion inhibition study of iron by phosphonic acids in sodium chloride solution. J Electroanal Chem. 2003;558:131–139. doi:10.1016/S0022-0728(03)00388-7.
   Web of Science ®Google Scholar
• El-Sayed MS. Corrosion and corrosion inhibition of aluminum in Arabian Gulf seawater and sodium chloride solutions by 3-amino-5-mercapto-1,2,4-triazole. Int J Electrochem Sci. 2011;6:1479–1492.
   Google Scholar
• Sherif ES. A comparative study on the electrochemical corrosion behavior of iron and X-65 steel in 4.0 wt % sodium chloride solution after different exposure intervals. Molecules. 2014;19:9962–9974. doi:10.3390/molecules19079962.
   PubMed Web of Science ®Google Scholar
• Yang D, Zhang M, Zheng J, et al. Corrosion inhibition of mild steel by an imidazolium ionic liquid compound: the effect of pH and surface pre-corrosion. RSC Adv. 2015;5(95):95160–95170. doi:10.1039/C5RA14556B.
   Google Scholar
• Amberchan G, Lopez I, Ehlke B, et al. Aluminum nanoparticles from a Ga–Al composite for water splitting and hydrogen generation. ACS Appl Nano Mater. 2022;5(2):2636–2643. doi:10.1021/acsanm.1c04331.
   Web of Science ®Google Scholar
• Finšgar M, Milošev I. Inhibition of copper corrosion by 1,2,3-benzotriazole: a review. Corros Sci. 2010;52(9):2737–2749. doi:10.1016/j.corsci.2010.05.002.
   Web of Science ®Google Scholar
• Shen AY, Wu SN, Chiu CT. Synthesis and cytotoxicity evaluation of some 8-hydroxyquinoline derivatives. J Pharm Pharmacol. 2010;51(5):543–548. doi:10.1211/0022357991772826.
   Google Scholar
• Cabassi PAJ, Loveday BK, Radcliffe PH, et al. The improved flotation of gold from the residues of Orange Free State ores. J S Afr Inst Min Metall. November–December 1983;83(11):270–276.
   Google Scholar
• Xhanari K, Finšgar M. Organic corrosion inhibitors for aluminium and its alloys in acid solutions: a review. RSC Adv. 2016;6(67):62833–62857.
   Web of Science ®Google Scholar
• Katakura R, Koide Y. Configuration-specific synthesis of the facial and meridional isomers of tris(8-hydroxyquinolinate)aluminum (Alq3). Inorgan Chem. 2006;45(15):5730–5732. doi:10.1021/ic060594s.
   PubMed Web of Science ®Google Scholar
• Wu F-L, Hussein WM, Ross BP, et al. 2-Mercaptobenzothiazole and its derivatives: syntheses, reactions and applications. Curr Organ Chem. 2012;16(13):1555–1580. doi:10.2174/138527212800840964.
   Web of Science ®Google Scholar
• Mashuga ME, Olasunkanmi LO, Ebenso EE. Experimental and theoretical investigation of the inhibitory effect of new pyridazine derivatives for the corrosion of mild steel in 1M HCl. J Mol Struct. 2017;1136:127–139. doi:10.1016/j.molstruc.2017.02.002.
   Web of Science ®Google Scholar
• Guimarães TAS, da Cunha JN, de Oliveira GA, et al. Nitrogenated derivatives of furfural as green corrosion inhibitors for mild steel in HCl solution. J Mater Res Technol. 2020;9:7104–7122. doi:10.1016/j.jmrt.2020.05.019.
   Google Scholar
• Svensson M, Humbel S, Froese RDJ, et al. ONIOM: a multilayered integrated MO + MM method for geometry optimizations and single point energy predictions. A test for diels−alder reactions and Pt(P(t-Bu)3)2 + H2 oxidative addition. J Phys Chem. 1996;100(50):19357–19363. doi:10.1021/jp962071j.
   Web of Science ®Google Scholar
• Brandt F, Jacob CR. Systematic QM region construction in QM/MM calculations based on uncertainty quantification. J Chem Theory Comput. 2022;18(4):2584–2596. doi:10.1021/acs.jctc.1c01093.
   PubMed Web of Science ®Google Scholar
• Dennington R, Keith TA, Millam JM. GaussView. Version 6. Shawnee Mission (KS): Semichem Inc., 2016.
   Google Scholar
• Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 16, Revision C.01. Wallingford (CT): Gaussian, Inc., 2016.
   Google Scholar
• Bilić A, Reimers JR, Hush NS. Adsorption of pyridine on the gold(111) surface: implications for “alligator clips” for molecular wires. J Phys Chem B. 2002;106(26):6740–6747. doi:10.1021/jp020590i.
   Web of Science ®Google Scholar
• Malone W, Kara A. A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces. Surf Sci. 2020;693:121525. doi:10.1016/j.susc.2019.121525.
   Web of Science ®Google Scholar
• Monajjemi M, Mollaamin F, Gholami MR, et al. Quantum chemical parameters of some organic corrosion inhibitors, pyridine, 2-picoline 4-picoline and 2, 4-lutidine, adsorption at aluminum surface in hydrocholoric and nitric acids and comparison between two acidic media. Main Group Met Chem. 2003;26:349–362.
   Web of Science ®Google Scholar
• Dumont E, De Bleye C, Haouchine M, et al. Effect of the functionalisation agent on the surface-enhanced Raman scattering (SERS) spectrum: case study of pyridine derivatives. Spectrochim Acta A: Mol Biomol Spectrosc. 2020;233:118180. doi:10.1016/j.saa.2020.118180.
   PubMed Web of Science ®Google Scholar
• Mollenhauer D, Gaston N, Voloshina E, et al. Interaction of pyridine derivatives with a gold (111) surface as a model for adsorption to large nanoparticles. J Phys Chem C. 2013;117(9):4470–4479. doi:10.1021/jp309625h.
   Web of Science ®Google Scholar
• Isvoranu C, Wang B, Ataman E, et al. Pyridine adsorption on single-layer iron phthalocyanine on Au(111). J Phys Chem C. 2011;115(41):20201–20208. doi:10.1021/jp204460g.
   Web of Science ®Google Scholar
• Tahan A, Mollaamin F, Monajjemi M. Thermochemistry and NBO analysis of peptide bond: investigation of basis sets and binding energy. Russ J Phys Chem A. 2009;83:587–597. doi:10.1134/S003602440904013X.
   Web of Science ®Google Scholar
• Becke AD. Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys. 1993;98:5648–5652.
   Web of Science ®Google Scholar
• Lee C, Yang W, Parr RG. Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B. 1988;37:785–789.
   PubMed Web of Science ®Google Scholar
• Kim; K K, Jordan D. Comparison of density functional and MP2 calculations on the water monomer and dimer. J Phys Chem. 1994;98(40):10089–10094. doi:10.1021/j100091a024.
   Web of Science ®Google Scholar
• Stephens PJ, Devlin FJ, Chabalowski CF, et al. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem. 1994;98(45):11623–11627. doi:10.1021/j100096a001.
   Web of Science ®Google Scholar
• Cramer CJ. Essentials of computational chemistry: theories and models. 2nd ed. Minnesota, USA: Wiley; 2004.
   Google Scholar
• Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A. 1988;38:3098–3100. [CrossRef] [PubMed].
   PubMed Web of Science ®Google Scholar
• Ditchfield R, Hehre WJ, Pople JA. Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules. J Chem Phys. 1971;54:724–728. [CrossRef].
   Web of Science ®Google Scholar
• Fry A, Kwon KD, Komarneni S, et al. Solid-state NMR and computational chemistry study of mononucleotides adsorbed to alumina. Langmuir. 2006;22:9281–9286.
   PubMed Web of Science ®Google Scholar
• Finnis M. Bond-order potentials through the ages. Prog Mater Sci. 2007;52(2–3):133–153. doi:10.1016/j.pmatsci.2006.10.003.
   Web of Science ®Google Scholar
• Kohn W, Becke AD, Parr RG. Density functional theory of electronic structure. J Phys Chem. 1996;100:12974–12980. doi:10.1021/jp960669l.
   Web of Science ®Google Scholar
• Parr RG, Pearson RG. Absolute hardness: companion parameter to absolute electronegativity. J Am Chem Soc. 1983;105:7512–7516. doi:10.1021/ja00364a005.
   Web of Science ®Google Scholar
• Politzer P, Abu-Awwad F. A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies. Theor Chem Acc. 1998;99:83–87. doi:10.1007/s002140050307.
   Web of Science ®Google Scholar
• Aihara J. Reduced HOMO−LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons. J Phys Chem A. 1999;103(37):7487–7495. doi:10.1021/jp990092i.
   Web of Science ®Google Scholar
• Silverstein RM, Bassler GC, Morrill TC. Spectrometric identification of organic compounds. 5th ed. New York: Wiley; 1981.
   Google Scholar