Correlation between biomedical and structural properties of Zn/Sr modified calcium phosphates.

This study investigates the correlation between the biomedical and structural properties of Zn/Sr-modified Calcium Phosphates (ZnSr-CaPs) synthesized via the sol-gel combustion method. X-ray diffraction (XRD) analysis revealed the presence of Ca(PO)(OH) (HAp), CaCO, and Ca(OH) phases in the undoped sample, while the additional phase, Ca(PO) (β-TCP) was formed in modified samples. X-ray absorption near-edge structure (XANES) analysis demonstrated the incorporation of Sr into the lattice, with a preference for occupying the Ca1 sites in the HAp matrix.

Impacts of pre-treatment methods on the morphology, crystal structure, and defects formation of hydroxyapatite extracted from Nile tilapia scales.

The comprehensive control of hydroxyapatite (HAp), involving morphological and structural variations, particle sizes, and defect formations, has garnered considerable attention for its versatile functionalities, rendering it applicable in diverse contexts. This work examined the shape, structure and optical characteristics, and defect formation in hydroxyapatite (HAp) extracted from Nile tilapia () scales with various pre-treatments through experiments and density functional theory (DFT) calculations. Utilizing scanning electron microscopy, our findings revealed that dried fish scales (FS-D) exhibited a layered pattern of collagen fibers, while boiled fish scales (FS-B) had smoother surfaces and significantly reduced collagen content.

Effect of hydrogen on magnetic properties in MgO studied by first-principles calculations and experiments.

We investigated the effects of both intrinsic defects and hydrogen atom impurities on the magnetic properties of MgO samples. MgO in its pure defect-free state is known to be a nonmagnetic semiconductor. We employed density-functional theory and the Heyd-Scuseria-Ernzerhof (HSE) density functional.

Reduced overpotentials for electrocatalytic water splitting over Fe- and Ni-modified BaTiO.

Water electrolysis is a key technology for the replacement of fossil fuels by environmentally friendly alternatives, but state-of-the-art water oxidation catalysts rely on rare elements such as Pt groups and other noble metals. In this article, we employ first-principles calculations to explore the potential of modified barium titanate (BaTiO), an inexpensive perovskite oxide that can be synthesized from earth-abundant precursors, for the design of efficient water oxidation electrocatalysts. Our calculations identify Fe and Ni doping as a means to improve the electrical conductivity and to reduce the overpotential required for water oxidation over BaTiO.