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Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies

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Abstract

In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.

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References

  • Acelas, N.Y., Flórez, E.: Adsorption of arsenate on Fe-(hydr)oxide. ‎J. Phys. Conf. Ser. 935, 012074 (2017a)

    Article  Google Scholar 

  • Acelas, N.Y., Flórez, E.: Theoretical study of phosphate adsorption from wastewater using Al-(hydr)oxide. Desalination Water Treat. 60(1), 88–105 (2017b)

    CAS  Google Scholar 

  • Acelas, N.Y., et al.: Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr) oxide: reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds. Comput. Theor. Chem. 1005, 16–24 (2013)

    Article  CAS  Google Scholar 

  • Acelas, N.Y., Hadad, C., Restrepo, A., Ibarguen, C., Flórez, E.: Adsorption of nitrate and bicarbonate on Fe-(hydr)oxide. Inorg. Chem. 56(9), 5455–5464 (2017)

    Article  CAS  Google Scholar 

  • Adamescu, A., Hamilton, I.P., Al-Abadleh, H.A.: Density functional theory calculations on the complexation of p-arsanilic acid with hydrated iron oxide clusters: structures, reaction energies, and transition states. J. Phys. Chem. A. 118(30), 5667–5679 (2014)

    Article  CAS  Google Scholar 

  • Ali, I., Gupta, V.K.: Advances in water treatment by adsorption technology. Nat. Protoc. 1(6), 2661–2667 (2006)

    Article  CAS  Google Scholar 

  • Blaney, L.M., Cinar, S., SenGupta, A.K.: Hybrid anion exchanger for trace phosphate removal from water and wastewater. Water Res. 41(7), 1603–1613 (2007)

    Article  CAS  Google Scholar 

  • Borggaard, O.K.: Influence of iron oxides on the non-specific anion (chloride) adsorption by soil. J. Soil Sci. 35(1), 71–78 (1984)

    Article  CAS  Google Scholar 

  • Farrell, J., Chaudhary, B.K.: Understanding arsenate reaction kinetics with ferric hydroxides. ‎Environ. Sci. Technol. 47, 8342–8347 (2013)

    Article  CAS  Google Scholar 

  • Frisch, M., et al.: Gaussian 09, Revision D.01. Gaussian, Inc., Wallingford, CT (2009)

  • Gebhardt, H., Coleman, N.: Anion adsorption by allophanic tropical soils: I. Chloride adsorption. Soil Sci. Soc. Am. J. 38(2), 255–259 (1974)

    Article  CAS  Google Scholar 

  • Guo, H., ., and Zhou, X., Yang, l.: Simultaneous removal of fluoride and arsenic from aqueous solution using activated red mud. Sep. Sci. Technol. 49(15), 2412–2425 (2014)

    Article  CAS  Google Scholar 

  • He, G., Zhang, M., Pan, G.: Influence of pH on initial concentration effect of arsenate adsorption on TiO2 surfaces: thermodynamic, DFT, and EXAFS interpretations. ‎J. Phys. Chem. C. 113(52), 21679–21686 (2009)

    Article  CAS  Google Scholar 

  • Hu, Y., Cheng, H.: Water pollution during China’s industrial transition. Environ. Dev. 8, 57–73 (2013)

    Article  Google Scholar 

  • Kameda, T., et al.: New treatment methods for waste water containing chloride lon using magnesium–aluminum oxide. Chem. Lett. 10, 1136–1137 (2000)

    Article  Google Scholar 

  • Kameda, T., et al.: New treatment method for dilute hydrochloric acid using magnesium–aluminum oxide. ‎Bull. Chem. Soc. Jpn. 75(3), 595–599 (2002)

    Article  CAS  Google Scholar 

  • Kameda, T., et al.: New method of treating dilute mineral acids using magnesium–aluminum oxide. Water Res. 37(7), 1545–1550 (2003a)

    Article  CAS  Google Scholar 

  • Kameda, T., et al.: The simultaneous removal of calcium and chloride ions from calcium chloride solution using magnesium–aluminum oxide. Water Res. 37(16), 4045–4050 (2003b)

    Article  CAS  Google Scholar 

  • Kameda, T., et al.: The removal of chloride from solutions with various cations using magnesium–aluminum oxide. Sep. Purif Technol. 42(1), 25–29 (2005)

    Article  CAS  Google Scholar 

  • Kameda, T., Oba, J., Yoshioka, T.: Simultaneous removal of Cl− and \({\text{SO}}_{4}^{{2 - }}\) from seawater using Mg–Al oxide: kinetics and equilibrium studies. Appl. Water Sci. 7(1), 1–8 (2014)

    Google Scholar 

  • Kwon, K.D., Kubicki, J.D.: Molecular orbital theory study on surface complex structures of phosphates to iron hydroxides: Calculation of vibrational frequencies and adsorption energies. Langmuir. 20(21), 9249–9254 (2004)

    Article  CAS  Google Scholar 

  • Lv, L., et al.: Removal of chloride ion from aqueous solution by ZnAl-NO3 layered double hydroxides as anion-exchanger. J Hazard. Mater. 161(2–3), 1444–1449 (2009)

    Article  CAS  Google Scholar 

  • Martínez, R.J., Farrell, J.: Understanding Nitrilotris (methylenephosphonic acid) reactions with ferric hydroxide. Chemosphere. 175, 490–496 (2017)

    Article  Google Scholar 

  • Nriagu, J.O.: Global metal pollution: poisoning the biosphere? Environment. 32(7), 7–33 (1990)

    Google Scholar 

  • Panswad, T., Anan, C.: Impact of high chloride wastewater on an anaerobic/anoxic/aerobic process with and without inoculation of chloride acclimated seeds. Water Res. 33(5), 1165–1172 (1999)

    Article  CAS  Google Scholar 

  • Paul, K.W., Kubicki, J.D., Sparks, D.L.: Quantum chemical calculations of sulfate adsorption at the Al-and Fe-(hydr) oxide-H2O interface estimation of Gibbs free energies. Environ. Sci. Technol. 40(24), 7717–7724 (2006)

    Article  CAS  Google Scholar 

  • Pérez, J.F., Hadad, C., Restrepo, A.: Structural studies of the water tetramer. Int. J. Quantum Chem. 108(10), 1653–1659 (2008)

    Article  Google Scholar 

  • Persson, P., Nilsson, N., Sjöberg, S.: Structure and bonding of orthophosphate ions at the iron oxide–aqueous interface. J. Colloid Interface Sci. 177(1), 263–275 (1996)

    Article  CAS  Google Scholar 

  • Rietra, R.P., Hiemstra, T., van Riemsdijk: W.H. Sulfate adsorption on goethite. J. Colloid Interface Sci. 218(2), 511–521 (1999)

    Article  CAS  Google Scholar 

  • Shah, B., Chudasama, U.: Synthesis and characterization of a novel hybrid material as amphoteric ion exchanger for simultaneous removal of cations and anions. J Hazard. Mater. 276, 138–148 (2014)

    Article  CAS  Google Scholar 

  • Sherman, D.M., Randall, S.R.: Surface complexation of arsenic(V) to iron(III) (hydr)oxides: structural mechanism from ab initio molecular geometries and EXAFS spectroscopy. Geochim. Cosmochim. Acta. 67, 4223–4230 (2003)

    Article  CAS  Google Scholar 

  • Silva, J.C.M., dos Santos, E.C., de Oliveira, A., Heine, T., De Abreu, H.A., Duarte, H.A.: Adsorption of water, sulfates and chloride on arsenopyrite surface. Appl. Surf. Sci. 434, 389–399 (2018)

    Article  CAS  Google Scholar 

  • Tomohito, K., et al.: New treatment methods for waste water containing chloride ion using magnesium–aluminum oxide. Chem. Lett. 29(10), 1136–1137 (2000)

    Article  Google Scholar 

  • Wu, Q., et al.: Simultaneous removal of cations and anions from waste water by bifunctional mesoporous silica. Appl. Surf. Sci. 351, 155–163 (2015)

    Article  CAS  Google Scholar 

  • Zhu, M., et al.: Quantum chemical study of arsenic (III, V) adsorption on Mn-oxides: implications for arsenic (III) oxidation. ‎Environ. Sci. Technol. 43(17), 6655–6661 (2009)

    Article  CAS  Google Scholar 

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Acknowledgements

The authors are grateful to Universidad de Medellín. Acelas, N.Y thanks “COLCIENCIAS” for the PhD scholarship.

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Authors and Affiliations

  1. Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia

    N. Y. Acelas & E. Flórez

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  1. N. Y. Acelas
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  2. E. Flórez
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Correspondence to N. Y. Acelas.

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Acelas, N.Y., Flórez, E. Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies. Adsorption 24, 243–248 (2018). https://doi.org/10.1007/s10450-018-9939-0

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  • DOI: https://doi.org/10.1007/s10450-018-9939-0

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