Exploring the CO Electrocatalysis Potential of 2D Metal-Organic Transition Metal-Hexahydroxytriquinoline Frameworks: A DFT Investigation.

Metal-organic frameworks have demonstrated great capacity in catalytic CO reduction due to their versatile pore structures, diverse active sites, and functionalization capabilities. In this study, a novel electrocatalytic framework for CO 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.

Density Functional Study of Electrocatalytic Carbon Dioxide Reduction in Fourth-Period Transition Metal-Tetrahydroxyquinone Organic Framework.

This study investigates the utilisation of organometallic network frameworks composed of fourth-period transition metals and tetrahydroxyquinone (THQ) in electrocatalytic CO reduction. Density functional theory (DFT) calculations were employed in analysing binding energies, as well as the stabilities of metal atoms within the THQ frameworks, for transition metal TM-THQs ranging from Y to Cd. The findings demonstrate how metal atoms could be effectively dispersed and held within the THQ frameworks due to sufficiently high binding energies.

Two-Dimensional (2D) TM-Tetrahydroxyquinone Metal-Organic Framework for Selective CO Electrocatalysis: A DFT Investigation.

The resource utilization of CO2 is one of the essential avenues to realize the goal of "double carbon". The metal-organic framework (MOF) has shown promising applications in CO2 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.

Theoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and r-AlTi under High Pressure.

The formations of long-period superstructures strongly influence the properties of Al-rich L10-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-Al2Ti long-period superstructures under pressure up to 30 GPa were systematically investigated using first-principles calculations based on density functional theory.