Quantum chemical calculation of stability of zeolite–phosphate complexes as paint coating pigments

Keywords

zeolite, divalent metal phosphates, modeling, PM7 and DFT quantum chemi¬cal methods, electronic structure, stability.

Cite as

Korniy S. А. Quantum chemical calculation of stability of zeolite–phosphate complexes as paint coating pigments. Physicochemical Mechanics of Materials. 2022. 58(1), 015-021.

Abstract

Using the cluster approach and quantum chemical methods PM7 and density functional (DFT), complexes of modified zeolite with zinc, calcium and manganese phosphates were modeled, and their geometric and electronic structures were calculated. The values of their heat formation, total energy, ionization potential, its the highest occupied and the lowest unoccupied molecular orbital energy, energy gap, electronic hardness and chemical softness were calculated. The redistribution of electron density on the oxygen atoms of the zeolite unit during the formation of a bond with phosphate clusters was analyzed. The stability and reactivity of the complexes were evaluated based on the analysis of the binding energy in the zeolite–phosphate cluster system. It is concluded that the combined quantum chemical calculations of zeolite–metal phosphate complexes satisfactorily describe changes in both the geometric parameters of clusters depending on the type of cation and the difference in energy stability, which may indicate different reactivity.

References

1. D. Snihirova, S. V. Lamaka, and M. F. Montemor, “Smart composite coatings for corrosion protection of aluminium alloys in aerospace applications,” in: M. F. Montemor (editor), Smart Composite Coatings and Membranes: Transport, Structural, Environmental and Energy Applications, Series: Composites Science and Engineering,Elsevier (2016), pp. 85–121.
2. V. Vorobyova, O. Chygyrynets’, M. Skiba, T. Zhuk, І. Kurmakova, and О. Bondar, “A comprehensive study of grape pomace extract and its active components as effective vapour phase corrosion inhibitor of mild steel,” Int. J. Corros. Scale Inhib.,7, No. 2, 185–202 (2018).
3. I. M. Zin, V. I. Pokhmurskii, S. A. Korniy, O. V. Karpenko, S. B. Lyon, O. P. Khlopyk, and M. B. Tymus, “Corrosion inhibition of aluminium alloy by rhamnolipid biosurfactant derived from pseudomonas sp. PS-17,” Anti-Corros. Method. Mater.,65, No. 6, 517–527 (2018).
4. K. R. Ansari, S. Ramkumar, D. S. Chauhan, M. Salman, D. Nalini, V. Srivastava, and M. A. Quraishi, “Macrocyclic compounds as green corrosion inhibitors for aluminium: electrochemical, surface and quantum chemical studies,” Int. J. Corros. Scale Inhib.,7, No. 3, 443–459 (2018).
5. O. Gharbi, S. Thomas, C. Smith, and N. Birbilis, “Chromate replacement: What does the future hold?” NPJ Mater. Degrad.,2, 12 (2018).
6. N. Granizo, J. M. Vega, and D. de la Fuente, “Ion-exchange pigments in primer paints for anticorrosive protection of steel in atmospheric service: Cation-exchange pigments,” Progr. Org. Coat.,75, No. 3, 147–161 (2012).
7. N. Granizo, J. M. Vega, D. Fuente, B. Chico, and M. Morcillo, “Ion-exchange pigments in primer paints for anticorrosive protection of steel in atmospheric service: Anion-exchange pigments,” Prog. Org. Coat.,76, Issues 2-3, 411–424 (2013).
8. S. M. Auerbach, K. A. Carrado, and P. K. Dutta, Handbook of Zeolite Science and Technology, Marcel Dekker, New York (2003).
9. M. Zheludkevich, J. Tedim, and M. Ferreira, “Smart” coatings for active corrosion protection based on multi-functional micro and nanocontainers,” Electrochim. Acta,82, 314–323 (2012).
10. M. Wiśniewska, T. Urban, S. Chibowski, G. Fijałkowska, M. Medykowska, A. Nosal-Wiercińska, W. Franus, R. Panek, and K. Szewczuk-Karpisz, “Investigation of adsorption mechanism of phosphate(V) ions on the nanostructured Na–A zeolite surface modified with ionic polyacrylamide with regard to their removal from aqueous solution,” Appl. Nanosci.,10. 4475–4485 (2020).
11. L. Rassouli, R. Naderi, and M. Mahdavain, “The role of micro/nano zeolites doped with zinc cations in the active protection of epoxy ester coating,” Appl. Surf. Sci.,423, 571–583 (2017).
12. I. M. Zin, S. A. Korniy, A. R. Kytsya, L. Kwiatkowski, P. Ya. Lyutyy, and Ya. I. Zin, “Aluminium alloy corrosion inhibition by pigments based on ion exchanged zeolite,” Int. J. Corros. Scale Inhib.,10, No. 2, 541–550 (2021).
13. I. M. Zin, S. A. Kornii, A. R. Kytsya, L. M. Bilyi, M.-O. M. Danylyak, and P. Ya. Lyutyi, “Protective properties of alkyd coatings inhibited by complex zeolite-phosphate pigment,” Mater. Sci.,56, No. 2, 284–289 (2020).
14. S. A. Korniy, I. M. Zin, M.-O. M. Danyliak, O. P. Khlopyk, V. S. Protsenko, L. M. Bilyi, M. Ya. Holovchuk, and Ya. I. Zin, “Protective properties of mechanochemically fabricated zeolite/phosphate anticorrosion pigments for paint coatings,” Vopr. Khim. Khim. Tekhnol.,No. 3, 107–112 (2021).
15. R. Astala, S. M. Auerbach, and P. A. Monson, “Density functional theory study of silica zeolite structures: stabilities and mechanical properties of SOD, LTA, CHA, MOR, and MFI,” J. Phys. Chem. B,108, 9208–9215 (2004).
16. I. V. Grenev and V. Y. Gavrilov, “Calculation of microchannel parameters in aluminophosphate zeolites,” Micropor. Mesopor. Mater.,208, 36–43 (2015).
17. D. A. Firsov, А. М. Tolmachev, and N. G. Kryuchenkova, “The quantum-chemical modeling of adsorption and catalytic processes in a pore of NaX-type zeolite,” Vest. Mosk. Univ. Ser. 2, Khim.,51, No. 1, 38–42 (2010).
18. А. А. Kubasov, L. Е. Kitayev, S. V. Malyshev, and Yu. V. Novakovskaya, “The quantum-chemical estimation of the effect of phosphorous atoms on the electron-acceptor properties of aluminum- and boron-containing zeolite clusters,”  Mosk. Univ. Ser. 2, Khim.,51, No. 5, 339–346 (2010).
19. J. J. P. Stewart, “Mopac: a semiempirical molecular orbital program,” J. Comput. Aided Mol. Des.,4, No. 1, 1–105 (1990).
20. J. J. P. Stewart, “Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and reoptimization of parameters,” J. Mol. Model.,19, 1–32 (2013).
21. StoBe (Stockholm-Berlin version of deMon, a Density Functional Theory Molecule/Cluster Package),PC-Based Software to Evaluate Electronic States and Properties of Molecules and (Atom) Clusters Using Density Functional Theory (DFT), Available online: http://www.fhi-berlin.mpg.de/KHsoftware/StoBe/index.html/.
22. V. Pokhmurskii, S. Korniy, and V. Kopylets, “The theoretical study of interaction of water chloride containing environment components with CuAl₂intermetallic surface,” J. Clust. Sci., 21, No. 1, 35–43 (2010).
23. J. P. Perdew, “Accurate density functional for the energy: real-space cutoff of the gradient expansion for the exchange hole,” Phys. Rev. Lett.,55, No. 16, 1665–1668 (1985).
24. A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Phys. Rev. A,38, No. 6, 3098–3010 (1988).
25. C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B,37, No. 2 785–789 (1988).
26. J. F. Janak, “Proof that ∂ E/∂n_i = εin density functional theory,” Phys. Rev. B, 18, 7165–7168 (1978).
27. W. Yang and R. G. Parr, “Hardness, softness and the Fukui function in the electronic theory of metals and catalysis,” Proc. Natl. Acad. Sci. USA,82, No. 20, 6723–6726 (1985).