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The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study

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Abstract

Hydroxyl groups on titanium surfaces have been believed to play an important role in absorbing Ca in solution, which is crucial in the formation of bioactive calcium phosphates both in vitro and in vivo. CASTEP, a first-principles density functional theory (DFT) code, was employed to investigate Ca adsorption on various rutile (110) surfaces in order to clarify how hydroxyl groups effect Ca adsorption. The surfaces modeled in the present study include a bare rutile (110) surface, a hydroxylated rutile (110) surface, an oxidized rutile (110) surface, and a rutile (110) surface bonded with mixed OH groups and water. The results reveal that not all OH groups favors to attract Ca adsorption and loosely bonded OH and water on a rutile surface actually combine with Ca during adsorption. An oxidized rutile surface has the highest ability to attract Ca atoms, which partially explains that alkali-treated Ti surfaces could induce hydroxyapatite formation in alkaline environments.

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Acknowledgements

This project was financially supported by the NSFC (30700172), NSFC/RGC Joint Research Funding (N_HKUST601/08, 30831160509), Specialized Research Fund for the Doctoral Program of Higher Education for Young Teacher (20070613019), and National Key Project of Scientific and Technical Supporting Programs Fund from MSTC (2006BAI16B01).

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Authors and Affiliations

  1. Department of Mechanical Engineering, Hong Kong University of Science and Technology, Kowloon, Hong Kong, China

    Xiong Lu & Yang Leng

  2. Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China

    Xiong Lu, Hong-ping Zhang, Shuxin Qu, Bo Feng, Jie Weng & Nan Huang

  3. School of Materials Science and Engineering, South China University of Technology, Guangzhou, 510641, China

    Liming Fang

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  1. Xiong Lu
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  2. Hong-ping Zhang
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Correspondence to Xiong Lu.

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Lu, X., Zhang, Hp., Leng, Y. et al. The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study. J Mater Sci: Mater Med 21, 1–10 (2010). https://doi.org/10.1007/s10856-009-3828-8

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  • DOI: https://doi.org/10.1007/s10856-009-3828-8

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