Effect of Vacancy Defects and Hydroxyl on the Adsorption of Glycine on Mg(0001): A First-Principles Study

Glycine (Gly), as one of the fundamental components of biomolecules, plays a crucial role in functional biomolecular coatings. The presence of structural defects and hydroxyl-containing functional groups in magnesium (Mg) materials, which are commonly used as biomedical materials, significantly affects their biocompatibility and corrosion resistance performance. This study computationally investigates the influence of vacancy defects and hydroxyl groups on the adsorption behavior of Gly on Mg(0001) surfaces. All potential adsorption configurations are considered through first-principles calculations. The findings indicate that stronger chemisorption occurs when Gly is positioned at the edge of the groove, where the surface has a vacancy defect concentration of 1/3. Among the four adsorption locations, the fcc-hollow site is determined to be the most favorable adsorption site for hydroxyl. The adsorption energy of Gly on the Mg(0001) surface containing the hydroxyl (−1.11 eV) is 0.05 eV more than that of on the Mg(0001) surface (−1.16 eV). The adsorption energies, electronic properties, charge transfer, and stable configurations are calculated to evaluate the interaction mechanism between Gly and defective surfaces. Calculated results provide a comprehensive understanding of the interaction mechanism of biomolecules on defective Mg surfaces and also indicate the directions for future experimental research.