The resource utilization of CO${}_2$ is one of the essential avenues to realize the goal of “double carbon”. The metal–organic framework (MOF) has shown promising applications in CO${}_2$ catalytic reduction reactions due to its sufficient pore structure, abundant active sites and functionalizability. In this paper, we investigated the electrocatalytic carbon dioxide reduction reactions of single-atom catalysts created by MOF two-dimensional coordination network materials constructed from transition metal-tetrahydroxybenzoquinone using density function theory calculations. The results indicate that for 10 transition metals, TM-THQ single levels ranging from Sc to Zn, the metal atom binding energy to the THQ is large enough to allow the metal atoms to be stably dispersed in the THQ monolayer. The Ni-THQ catalyst does not compete with the HER reaction in an electrocatalytic CO${}_2$ reduction. The primary product of reduction for Sc-THQ is HCOOH, but the major product of Co-THQ is HCHO. The main product of Cu-THQ is CO, while the main product of six catalysts, Ti, V, Cr, Mn, Fe, and Zn, is CH${}_4$. The limit potential and overpotential of Ti-THQ are the highest, 1.043 V and 1.212 V, respectively. The overpotentials of the other monolayer catalysts ranged from 0.172 to 0.952 V, and they were all relatively low. Therefore, we forecast that the TM-HQ monolayer will show powerful activity in electrocatalytic carbon dioxide reduction, making it a prospective electrocatalyst for carbon dioxide reduction.

Metal–organic frameworks have demonstrated great capacity in catalytic CO₂ reduction due to their versatile pore structures, diverse active sites, and functionalization capabilities. In this study, a novel electrocatalytic framework for CO₂ reduction was designed and implemented using 2D coordination network-type transition metal–hexahydroxytricyclic quinazoline (TM–HHTQ) materials. Density functional theory calculations were carried out to examine the binding energies between the HHTQ substrate and 10 single TM atoms, ranging from Sc to Zn, which revealed a stable distribution of metal atoms on the HHTQ substrate. The majority of the catalysts exhibited high selectivity for CO₂ reduction, except for the Mn–HHTQ catalysts, which only exhibited selectivity at pH values above 4.183. Specifically, Ti and Cr primarily produced HCOOH, with corresponding 0.606 V and 0.236 V overpotentials. Vanadium produced CH₄ as the main product with an overpotential of 0.675 V, while Fe formed HCHO with an overpotential of 0.342 V. Therefore, V, Cr, Fe, and Ti exhibit promising potential as electrocatalysts for carbon dioxide reduction due to their favorable product selectivity and low overpotential. Cu mainly produces CH₃OH as the primary product, with an overpotential of 0.96 V. Zn primarily produces CO with a relatively high overpotential of 1.046 V. In contrast, catalysts such as Sc, Mn, Ni, and Co, among others, produce multiple products simultaneously at the same rate-limiting step and potential threshold.

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 formations of long-period superstructures strongly influence the properties of Al-rich L1${}_0$-TiAl intermetallic alloys. To soundly understand the role of the superstructures in the alloys, fundamentals about them have to be known. In the present work, the structural, elastic, electronic and thermodynamic properties of h- and r-Al${}_2$Ti long-period superstructures under pressure up to 30 GPa were systematically investigated using first-principles calculations based on density functional theory. The pressure dependence of structural parameters, single-crystal elastic constants, polycrystalline elastic modulus, Cauchy pressures and elastic anisotropy were successfully calculated and discussed. The total and partial densities of states at different pressures were also successfully calculated and discussed. Furthermore, combining with quasi-harmonic approximation, the effects of the pressure on the temperature dependent volume, isothermal bulk modulus, thermal expansion coefficient, heat capacity and Gibbs free energy difference were successfully obtained and discussed. Our results were consistent with the available experimental and theoretical values.

The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al₃Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al₃Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al₃Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al₃Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al₃Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances.

There is a paucity of previous related studies exploring hexagonal MgZn₂ in high-pressure environments. This study systematically analyzes the mechanical behavior of MgZn₂ hexagonal alloys under high-pressure conditions using first principle calculations, bridging the gap in research in this area in the field. The results reveal that, with increasing pressure, the crystallite spacing ($a/a_0,c/c_0$) and ratio of volumes ($V/V_0$) decrease significantly, indicating the structural condensation of the material under high pressure. Elastic constant analysis showed a notable enhancement in all constants, except for $C_{13}$. Among them, $C_{11}$ increased from 87.399 GPa to 311.45 GPa, and $C_{33}$ increased from 135.279 GPa to 341.739 GPa, showing a faster growth rate, suggesting improved tensile strength in the material along the tensile direction. Mechanical stability assessments confirmed that the alloy remains stable over the 0 to 30 GPa pressure range. Further material characterization indicated that Poisson’s ratio remained above 0.26 at pressures from 0 to 30 GPa, suggesting excellent ductility and agreeing with the ratio of the shear modulus to the bulk modulus. As the pressure increases, both the hardness and sound velocity of MgZn₂ increase, while the degree of anisotropy decreases. The present work gives important insights on the mechanical behavior of MgZn₂ under high pressure, contributing to its application and property optimization.