The elastic, mechanical, acoustic, and thermal properties of ${\mathrm{Ti}}_3$Si${\mathrm{C}}_2$, ${\mathrm{Ti}}_3$Ir${\mathrm{C}}_2$, and ${\mathrm{Ti}}_3$Au${\mathrm{C}}_2$ MAX phases were systematically investigated using first-principles calculations based on density functional theory. The computed lattice parameters and elastic, mechanical, and acoustic properties were consistent with existing experimental and theoretical findings, confirming the intrinsic mechanical stability of these MAX phases. Single-crystal elastic stiffness constants were used to derive polycrystalline elastic moduli, directional dependencies of bulk, shear, and Young’s moduli, and anisotropic factors. The results revealed a ductility sequence of ${\mathrm{Ti}}_3$Si${\mathrm{C}}_2$ < ${\mathrm{Ti}}_3$Ir${\mathrm{C}}_2$ < ${\mathrm{Ti}}_3$Au${\mathrm{C}}_2$, with ${\mathrm{Ti}}_3$Ir${\mathrm{C}}_2$ and ${\mathrm{Ti}}_3$Au${\mathrm{C}}_2$ exhibiting greater elastic anisotropy than ${\mathrm{Ti}}_3$Si${\mathrm{C}}_2$. Additionally, sound velocities, Debye temperatures, minimum thermal conductivities, melting points, and Grüneisen parameters were determined. The findings showed that ${\mathrm{Ti}}_3$Si${\mathrm{C}}_2$ outperforms ${\mathrm{Ti}}_3$Ir${\mathrm{C}}_2$ and ${\mathrm{Ti}}_3$Au${\mathrm{C}}_2$ in sound velocity, average sound velocity, Debye temperature, and minimum thermal conductivity, while ${\mathrm{Ti}}_3$Ir${\mathrm{C}}_2$ has the highest melting point and ${\mathrm{Ti}}_3$Au${\mathrm{C}}_2$ the largest Grüneisen parameter. These results provide valuable insights into the design of related materials for high-performance applications.

The O₂ dissociative adsorption serves as a pivotal criterion for assessing the efficacy of oxygen reduction catalysts. We conducted a systematic investigation into O₂ dissociative adsorption on the Pt-skin Pt₃Cu(111) surface by means of the density functional theory (DFT). The computational findings reveal that the O₂ adsorption on Pt-skin Pt₃Cu(111) surface exhibits comparatively lower stability when contrasted with that on the Pt(111) surface. For O₂ dissociation, two paths have been identified. One progresses from the t-f-b state towards the generation of two oxygen atoms situated within nearest-neighbour hcp sites. The other commences from the t-b-t state, leading to the generation of two oxygen atoms occupying nearest-neighbour fcc sites. Moreover, the analysis of the energy barrier associated with O₂ dissociation indicates that O₂ on the Pt-skin Pt₃Cu(111) surface is more difficult to dissociate than on the Pt(111) surface. This study can offer a valuable guide for the practical application of high-performance oxygen reduction catalysts.

The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O₂. We conducted a systematic investigation into the dissociative adsorption of O₂ on the Ag₃Au(111) surface using ab initio density functional theory (DFT) calculations. Our computational findings indicate that adsorption the configuration designated t-b-t exhibits favorable energetics on the Ag₃Au(111) surface. Regarding the dissociation of O₂, we identified a reasonable dissociation pathway, which proceeds from the initial t-b-t state to the creation of two oxygen atoms that occupy a set of neighboring fcc sites. Furthermore, our analysis indicates that the adsorption of O₂ on the Ag₃Au(111) surface is less favored thermodynamically and more difficult to dissociate than that on the Ag(111) surface. This study furnishes a theoretical framework elucidating the prospective utilization of Ag-Au alloy in the capacity of oxygen reduction catalysts.

Surface segregation in bimetallic systems plays a critical role in material functionality, as electrochemical activity and catalytic performance are governed by the surface composition. To explore the influence of atomic oxygen on the surface composition of Pd–Ti alloys, density functional theory (DFT) simulations were utilized to analyze Ti segregation within Pd matrices. The adsorption behavior of atomic oxygen on Pd–Ti low-index (111), (100), and (110) surfaces was systematically investigated through energetic and electronic analyses. Simulation results reveal that Ti atoms prefer to remain in the bulk of the alloy under vacuum conditions, whereas oxygen adsorption induces significant Ti segregation to the surface layer. This oxygen-driven segregation is mechanistically linked to oxygen-surface bonding strength, as evidenced by correlating adsorption energetics with electronic structure modifications. These results provide a theoretical basis for engineering Pd–Ti alloys as high-performance catalysts in the oxygen reduction reaction.

Adsorbate-induced surface segregation significantly influences the catalytic and electrochemical performance of bimetallic alloys. Using density functional theory (DFT), we investigated Rh segregation in Au–Rh(111) alloys under the influence of adsorbed NO, CO, or O₂. The computational results reveal that these adsorbates can markedly alter Rh segregation trends on the Au–Rh(111) surface. Under vacuum conditions, the Rh atom remains preferentially in the bulk of the alloy; whereas, in the presence of adsorption, it segregates to the topmost layer, where NO has the greatest influence, followed by CO and O₂. Electronic structure analysis and adsorption energy evaluations further reveal that the strength of the surface–adsorbate interactions critically governs the Rh segregation behavior under reactive conditions. These findings establish a theoretical framework for designing Au–Rh alloys as efficient catalysts for CO oxidation.

A high-entropy strategy has emerged as a promising approach to enhance the functional properties of piezoelectric ceramics for biomedical applications. For this reason, we have designed two novel high-entropy ceramics, (Bi_1/2Na_1/2)(Zr_1/3Sn_1/3Ti_1/3)O₃(BNZST) and (Bi_1/2Na_1/2)(Zr_1/4Sn_1/4Hf_1/4Ti_1/4)O₃(BNZSHT), which were synthesized via a two-step solid-state reaction. The phase structure, surface morphology, biocompatibility, and in vitro bioactivity were assessed. The results showed both ceramics adopted perovskite structures. BNZST and BNZSHT ceramics had relatively even crystallite sizes and element distribution, as well as achieving piezoelectric (d₃₃ ≥ 78 pC/N) properties. In vitro tests confirmed a high relative cell growth rate (RSG, >80%) after co-culturing BNZST or BNZSHT ceramic with murine fibroblasts L929 for more than 3 days. In particular, the surface with electric charge enhanced L929 with more extensive, widespread, and dense proliferation for the BNZST ceramic compared to ceramics without BNZST or unpolarized BNZST. The above indicated that multi-element doping and entropy stabilization established a novel pathway for developing a high-entropy bio-piezoelectric ceramics with high biocompatibility and bioactivity, providing the possibility for their use in bone repair materials.