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<p>The present research focused on the functionalization of the titanium implant surface by a collagen coating, emphasizing the protective and bioactive properties as a basic prerequisite for the biocompatibility of the implant. DFT calculations and experimental work were correlated to understand at the molecular level the relationship between the structure of the coating and the properties studied. A simple electrochemical deposition enabled the formation of collagen fibrils, the natural form of collagen, which, according to all results, contributed significantly to the improvement of the protective function and bioactive properties of the titanium. Cyclic voltammetry results revealed a high corrosion protection of the collagen coating on the titanium (95–99%, depending on the potential) when immersed in the Fusayama artificial saliva solution. In addition to the high protective effect, the collagen fibrils induced the spontaneous formation of a new calcium-deficient hydroxyapatite phase (Ca/P = 1.50) covering almost the entire surface compared to the unmodified titanium surface, as shown by scanning electron microscopy, energy dispersion spectroscopy, attenuated total reflection Fourier transform infrared spectroscopy, and X-ray diffraction results. The DFT calculations were used to gain a detailed insight into the mechanism of early nucleation of calcium phosphates on the collagen-coated titanium surface.</p>

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The DFT structure–property relationship of titanium functionalized with electrochemically deposited collagen fibrils

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Željka Petrović,
  • Ines Despotović,
  • Jozefina Katić

摘要

The present research focused on the functionalization of the titanium implant surface by a collagen coating, emphasizing the protective and bioactive properties as a basic prerequisite for the biocompatibility of the implant. DFT calculations and experimental work were correlated to understand at the molecular level the relationship between the structure of the coating and the properties studied. A simple electrochemical deposition enabled the formation of collagen fibrils, the natural form of collagen, which, according to all results, contributed significantly to the improvement of the protective function and bioactive properties of the titanium. Cyclic voltammetry results revealed a high corrosion protection of the collagen coating on the titanium (95–99%, depending on the potential) when immersed in the Fusayama artificial saliva solution. In addition to the high protective effect, the collagen fibrils induced the spontaneous formation of a new calcium-deficient hydroxyapatite phase (Ca/P = 1.50) covering almost the entire surface compared to the unmodified titanium surface, as shown by scanning electron microscopy, energy dispersion spectroscopy, attenuated total reflection Fourier transform infrared spectroscopy, and X-ray diffraction results. The DFT calculations were used to gain a detailed insight into the mechanism of early nucleation of calcium phosphates on the collagen-coated titanium surface.