| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Adsorption, Diffusion, and Dissociation of H2O on Kaolinite (001): a Density Functional Study |
| HE Man-Chao, ZHAO Jian** |
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083
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| Cite this article: |
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ZHAO Jian, HE Man-Chao 2012 Chin. Phys. Lett. 29 036801 |
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Abstract Density functional theory is used to investigate the adsorption, diffusion, and dissociation of H2O on kaolinite(001) surface. It is found that the preferred adsorption sites on the kaolinite(001) surface for H2O are the threefold hollow sites with the adsorption energies ranging from 1.06 to 1.15 eV. H2O does not adsorb on the six−fold hollow site of the aluminium(001) face of the third layer of kaolinite, implying that it is difficult for water molecules to penetrate the ideal kaolinite(001) surface. In addition, we calculate the energetic barriers for the diffusion of H2O between the most stable and next most stable adsorption sites, which range from 0.073 to 0.129 eV. The results also show that H2O molecules are easy to diffuse on kaolinite(001) surface. Finally, our study indicates that no dissociation state exists for the H2O on kaolinite(001) surface.
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| Keywords:
68.43.Bc
71.15.Nc
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Received: 21 September 2011
Published: 11 March 2012
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| PACS: |
68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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[1] Hu X L and Michaelides A 2008 Surf. Sci. 602 960
[2] He M C, Fang Z J and Zhang P 2009 Chin. Phys. Lett. 26 059101
[3] Post L and Tullis J 1998 Techonophysics 295 117
[4] Adams J M 1983 Clays. Clay. Miner. 31 352 and references therein.
[5] Hayashi S 1997 Clays. Clay. Miner. 45 724
[6] Bish D L 1993 Clays. Clay. Miner. 41 738
[7] Hess A C and Saunders V R 1992 J. Phys. Chem. 11 4367
[8] Teppen B J Rasmussen K, Bertsch P M, Miller D M and Schaferll L 1997 J. Phy. Chem. B 10 1579
[9] Sato H, Ono K, Johnston C T and Yamagishi A 2005 Am. Mineral. 90 1824
[10] Li M, Jin H B, Li J M, Sun Q and Jia Y 2011 Chin. Phys. Lett. 28 047302
[11] Yun J N, Zhang Z Y, Yan J F and Zhang F C 2010 Chin. Phys. Lett. 27 017101
[12] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[13] He M C 2002 Engineering Mechanics of Soft Rock (Beijing: Science Press) pp 10–42 (in Chinese)
[14] Jonsson H 1998 in Classical and Quantum Dynamics in Condensed Phase Simulations ed Berne B J et al (Singapore: World Scientific) p 385
[15] Roehl J L, Kolagatla A, Ganguri V K K, Khare S V and Phaneuf R J 2010 Phys. Rev. B 82 165335
[16] Michaelides A, Ranea V A, Andres de P L and King D A 2004 Phys. Rev. B 69 075409
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