Modeling of Hg (II) Adsorption onto Ca-bentonite

Erika Bustos, Irma Robles, Yamir Bandala, Juan Manríquez


The presence of mercury in soils, like other heavy metals, is associated with organic matter and minerals. Mercury deposited in soils is mainly in its oxidized form Hg2+. The adsorption of Hg (II) from aqueous solution into Ca-bentonite was studied. Adsorption percentage was determined as a function of shaking time and temperature to study the thermodynamics and kinetics of Hg (II) adsorption on Ca-bentonite, which was simulated using the MINSQ and GAUSSIAN 09 programs.


Hg (II); Ca-bentonite; MINSQ; GAUSSIAN 09

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Aylett, B. J. Chemistry of the elements; Polyhedron, 1985; Vol. 4.

Rodríguez-Sarmiento, D. C.; Pinzón-Bello, J. A. Appl. Clay Sci. 2001, 18 (3–4), 173–181.

Choi, S.; Jeon, Y.; Kim, E.; Lee, S. Korean Soc. Environ. Eng. 1999, 4 (2), 81–88.

Pavlov, M.; Siegbahn, P. E. M.; Sandstrom, M. J. Phys. Chem. A 1998, 102, 219.

Auerbach, S. M.; Carrado, K. a.; Dutta, P. K. Handbook of Layered Materials; 2004.

Soldán, P.; Lee, E. P. F.; Wright, T. G. J. Phys. Chem. A 2002, 106, 8619–8626.

Afaneh, A. T.; Schreckenbach, G.; Wang, F. J. Phys. Chem. B 2014.

Afaneh, A. T.; Schreckenbach, G.; Wang, F. Theor. Chem. Acc. 2012, 131, 1–17.

Sawunyama, P.; Bailey, G. W. J. Phys. Chem. A 2001, 105, 9717–9724.

Bush, M. F.; Saykally, R. J.; Williams, E. R. ChemPhysChem 2007, 8, 2245–2253.

Chatterjee, A. J. Chem. Sci. 2005, 117, 533–539.

Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard III, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024–10035.

Janeba, D.; Čapková, P.; Weiss, Z. J. Mol. Model. 1998, 4, 176–182.

Janeba, D. Clay Miner. 1998, 33, 197–204.

Becke, A. D. J. Chem. Phys. 1993, 98, 1372.

Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284–298.

Volke Sepúlveda, T.; Velasco Trejo, J. A.; de la Rosa Pérez, D. A. Suelos contaminados por metales y metaloides: muestreo y alternativas para su remediación; 2005.

Morel, F. M. M.; Kraepiel, A. M. L.; Amyot, M. Annual Review of Ecology and Systematics. 1998.

Mason, R. P.; Fitzgerald, W. F.; Morel, F. M. M. Geochimica et Cosmochimica Acta. 1994.

Biester, H.; Müller, G.; Schöler, H. F. Sci. Total Environ. 2002, 284, 191–203.

Doula, M.; Ioannou, A.; Dimirkou, A. Adsorption 2000, 6, 325–335.

Skoog, D.; Holler, F.; Nieman, T. Principios de análisis instrumental; 2008.

Kennedy, J. U.; Murthy, Z. V. P. Appl. Clay Sci. 2010, 50 (3), 409–413.

Kim, E. A.; Masue-Slowey, Y.; Fendorf, S.; Luthy, R. G. Chemosphere 2012, 86 (6), 648–654.

Foo, K. Y.; Hameed, B. H. 2010, 156, 2–10.

Toor, M.; Jin, B. Chem. Eng. J. 2012, 187, 79–88.

Jeppu, G. P.; Clement, T. P. J. Contam. Hydrol. 2012.

Dawodu, F. A.; Akpomie, G. K.; Ogbu, I. C. Int. J. Multidiscip. Sci. Eng. 2012, 3 (Ii), 9–14.

Wankasi, D.; Tarawou, T. Journal of Applied Sciences and Environmental Management. 2010.

Ho, Y. S.; Porter, J. F.; Mckay, G. Water, Air, Soil Pollut. 2002, 141, 1–33.

Ho, Y. S.; McKay, G. Process Biochem. 1999, 34, 451–465.

Itodo, A. U.; Itodo, H. U. 2010, 7 (4), 31–39.

Horsfall Jnr, M.; Spiff, A. I. Acta Chim. Slov. 2005, 52, 174–181.

Robles, I.; Godínez, L. A.; Bustos, E. ECS Trans. 2015, 64 (32), 13–23.

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; P, J. a. . 2004, p Gaussian 03, Revision E.01.

Ulman, A. An Introduction to Ultrathin Organic Films Academic; Academic Press, 1991.

Olsson, S.; Karnland, O. Characterisation of bentonites from Kutch, India and Milos, Greece - som candidate tunnel back-fill materials?; Stockholm, 2009.

Mignon, P.; Ugliengo, P.; Sodupe, M.; Hernandez, E. R. Phys. Chem. Chem. Phys. 2010, 12 (3), 688–697.

Viani, A.; Gualtieri, A. F.; Artioli, G. Am. Mineral. 2002, 87, 966–975.

Kohagen, M.; Mason, P. E.; Jungwirth, P. J. Phys. Chem. B 2014, 118, 7902–7909.

Jalilehvand, F.; Spangberg, D.; Lindqvist-Reis, P.; Hermansson, K.; Persson, I.; Sandstrom, M. J. Am. Chem. Soc. 2001, 123, 431–441.

Megyes, T.; Grósz, T.; Radnai, T.; Bakó, I.; Pálinkás, G. J. Phys. Chem. A 2004, 108, 7261–7271.

Bakó, I.; Hutter, J.; Pálinkás, G. J. Chem. Phys. 2002, 117, 9838–9843.

Badyal, Y. S.; Barnes, A. C.; Cuello, G. J.; Simonson, J. M. J. Phys. Chem. A 2004, 108, 11819–11827.

D’Angelo, P.; Petit, P. E.; Pavel, N. V. J. Phys. Chem. B 2004, 108, 11857–11865.

Zavitsas, A. A. J. Phys. Chem. B 2005, 109, 20636–20640.

Sobolev, O.; Cuello, G. J.; Román-Ross, G.; Skipper, N. T.; Charlet, L. J. Phys. Chem. A 2007, 111, 5123–5125.

D’Angelo, P.; Migliorati, V.; Mancini, G.; Barone, V.; Chillemi, G. J. Chem. Phys. 2008, 128, 84502.

Mancini, G.; Sanna, N.; Barone, V.; Migliorati, V.; D’Angelo, P.; Chillemi, G. J. Phys. Chem. B 2008, 112, 4694–4702.

Johansson, J. Acta Chem. Scand. 1971, 25, 2787–2798.

Maliarik, M.; Persson, I. Magn. Reson. Chem. 2005, 43, 835–842.

Babu, C. S.; Lim, C. J. Phys. Chem. A 2006, 110, 691–699.

Chillemi, G.; Mancini, G.; Sanna, N.; Barone, V.; Della Longa, S.; Benfatto, M.; Pavel, N. V.; D’Angelo, P. J. Am. Chem. Soc. 2007, 129, 5430–5436.

Riccardi, D.; Guo, H. B.; Parks, J. M.; Gu, B.; Liang, L.; Smith, J. C. J. Chem. Theory Comput. 2013, 9, 555–569.

Berghout, A.; Tunega, D.; Zaoui, A. Clays Clay Miner. 2010, 58 (2), 174–187.

Al-Saidi, W. a.; Voora, V. K.; Jordan, K. D. J. Chem. Theory Comput. 2012, 8, 1503–1513.

Scholtzová, E.; Tunega, D.; Madejová, J.; Pálková, H.; Komadel, P. Vib. Spectrosc. 2013, 66, 123–131.

Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. Langmuir 2002, 18, 139–147.

Ochterski, J. W.; Ph, D. Thermochemistry in Gaussian, accessed in January 2013.



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Journal of the Mexican Chemical Society (J. Mex. Chem. Soc.) Vol 62, No 2 (2018). Quarterly publication (April-June). Edited and distributed by Sociedad Química de México, A.C. Barranca del Muerto 26, Col. Crédito Constructor, Del. Benito Juárez, C.P. 03940, Mexico City. Phone: +5255 56626837; +5255 56626823 Contact: Editor-in-Chief: Ignacio González-Martínez. Indexed Journal. Certificate of reserved rights for recurrent publications under digital distribution granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 04-2018-091118040000-203. Certificate of lawful title and content: Under procedure. ISSN-e granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 2594-0317. ISSN granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 1870-249X. Postal registration of printed matter deposited by editors or agents granted by SEPOMEX: IM09-0312 Copyright © Sociedad Química de México, A.C. Total or partial reproduction is prohibited without written permission of the right holder. The Figures/schemes quality and the general contents of this publication are full responsibility of the authors. Updated December 12th, 2018 by Adriana Vázquez (editorial assistant, e-mail:, J. Mex. Chem. Soc., Sociedad Química de México, A.C.