Toward an understanding of magnesium in a biological environment: A density functional theory study

Journal article, 2026

Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline, and glutamine. The aim is to improve the understanding of Mg behavior in biologically relevant environments, such as the ones that biodegradable implants experience in the body. For a simple model of such conditions, the adsorption of amino acids is studied. With the layer of Mg(OH)2 as a model of either slightly corroded Mg or intentionally coated Mg, the interfacial interaction between a layer of Mg(OH)2 and Mg(0001) is first examined in the absence of the molecules. Then follows analyses that include amino acids on top of the Mg(OH)2 layer. We find that the Mg(OH)2/Mg(0001) interaction is weak and that the layer of Mg(OH)2 can readily slide across the Mg surface. The presence of amino acids is found to have a limited influence on the adsorption of Mg(OH)2 on Mg(0001), decreasing the binding by at most 3%, while more layers of Mg(OH)2 strengthen the Mg(OH)2/Mg(0001) binding by 13%. This is still less than the binding of Mg(OH)2 layers within its native bulk structure, and our findings indicate that only a small number of hydroxide layers are required before it is energetically more favorable for Mg(OH)2 to create bulk than to stay on Mg(0001) as single layers. This provides insight into early-stage surface processes relevant for magnesium-based implant materials.