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American Mineralogist; July 2001; v. 86; no. 7-8; p. 910-914
© 2001 Mineralogical Society of America
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First principles study of water adsorption on the (100) surface of zircon: Implications for zircon dissolution

Etienne Balan1,*, Francesco Mauri1, Jean-Pierre Muller1,2 and Georges Calas1

1 Laboratoire de Minéralogie-Cristallographie, UMR CNRS 7590, Universités Paris 6 et 7, IPGP, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05, France
2 IRD, 213 Rue Lafayette, 75480 Paris Cedex 10, France

Correspondence: * E-mail: Etienne.Balan{at}lmcp.jussieu.fr

We have studied the interaction of aqueous species with the (100) face of zircon using first-principles quantum mechanical calculations. Adsorption energy of molecular water on the Zr Lewis site is 1.27 eV per molecule, whereas the energy of dissociative adsorption is only 0.84 eV per molecule. Thus, the non-dissociative adsorption of water is strongly preferred with respect to the dissociative adsorption on the (100) face of zircon. Such behavior, which is related to the weak ability of the surface structure to relax, is changed by a 5% increase of the surface cell parameters. From our theoretical results, we propose that the exceptional resistance of zircon to dissolution may be related to the strong acidity of the Zr-O-Si bridging O atoms, which promotes the associative adsorption of water on the (100) surface of zircon.




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