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

Petrović, Željka; Despotović, Ines; Katić, Jozefina (2025) The DFT structure-property relationship of titanium functionalized with electrochemically deposited collagen fibrils. Journal of Coatings Technology and Research . ISSN 1547-0091

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Abstract

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.

Item Type:	Article
Uncontrolled Keywords:	titanium; collagen fibrils; surface functionalization; potentiostatic deposition; DFT
Subjects:	NATURAL SCIENCES > Chemistry > Theoretical Chemistry NATURAL SCIENCES > Chemistry > Applied Chemistry
Divisions:	Division of Materials Chemistry Division of Physical Chemistry
Depositing User:	Željka Petrović
Date Deposited:	07 Jan 2026 12:23
URI:	http://fulir.irb.hr/id/eprint/10622
DOI:	10.1007/s11998-025-01192-7

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