Maqola

Interfacial Adsorption Mechanisms of Arginine, Glutamic Acid, Aspartic Acid, and Valine on Magnesium and Magnesium Alloy Surfaces: A First-Principles Investigation

Zhe FangSchool of Materials Electronics and Energy Storage, Zhongyuan University of Technology, Zhengzhou 450007, ChinaSu XuSchool of Materials Electronics and Energy Storage, Zhongyuan University of Technology, Zhengzhou 450007, ChinaRui CaoSchool of Materials Electronics and Energy Storage, Zhongyuan University of Technology, Zhengzhou 450007, ChinaMingli JiaoSchool of Materials Electronics and Energy Storage, Zhongyuan University of Technology, Zhengzhou 450007, ChinaKeyi LiuDepartment of Physics, Imperial College London, South Kensington Campus, London SW7 2AZ, UKQuan DiaoSchool of Materials Electronics and Energy Storage, Zhongyuan University of Technology, Zhengzhou 450007, ChinaShao Kang GuanSchool of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, ChinaYu JiaInternational Laboratory for Quantum Functional Materials of Henan, School of Physics, Zhengzhou University, Zhengzhou 450001, China

2025en

ABI

Annotatsiya

Elucidating the interfacial interaction mechanisms between biomolecules and metal surfaces is crucial for designing functionalized biomedical materials. This study employs first-principles calculations based on density functional theory (DFT) to investigate the adsorption behaviors of arginine (Arg), glutamic acid (Glu), aspartic acid (Asp), and valine (Val) on magnesium (Mg) and Mg alloy surfaces. The adsorption behaviors of four kinds of amino acids on Mg and Mg alloy surfaces were analyzed through optimized adsorption configurations, adsorption energies (Eads), bond lengths, projected densities of states (PDOSs), and differential charge densities. The calculated results of Eads followed the order of Arg > Glu > Asp > Val, driven by functional group spatial configurations and electron transfer efficiency. Alloying elements facilitated charge redistribution on the Mg and Mg alloy surfaces, enhancing the interaction between amino acids and the alloy surfaces. Notably, the guanidino group of Arg exhibited exceptional adsorption stability and multi-dentate bonding, increasing electron donation to the Mg(0001) surface, achieving the highest Eads (−1.67 eV). This work provides insights into the structure–activity relationships between amino acids and Mg and Mg alloy surfaces, offering a foundation for designing biomolecule-derived functional coatings and strategies for improving the biocompatibility of Mg and Mg alloy implants.

Hali tarjima qilinmagan

Identifikatorlar

DOI: 10.3390/coatings15050586

Iqtiboslar va manbalar

2 ta iqtibos0 ta foydalanilgan manba

Koʻrsatkichlar — AkademScholar