Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS.

Herein, we have studied the direct deoxygenation (DDO) (without prior hydrogenation) of furan, 2-methylfuran and benzofuran on the metal edge of MoS with a vacancy created under pressure of dihydrogen. For the three molecules, we found that the desorption of the water molecule for the regeneration of the vacancy is the most endothermic. Based on the thermodynamic and kinetic aspects, the reactivity order of the oxygenated compounds is furan ≈ 2-methylfuran > benzofuran, which is in agreement with literature.

Gold(I)-Thiolate Coordination Polymers as Multifunctional Materials: The Case of Au(I)--Fluorothiophenolate.

Gold-sulfur interaction has vital importance in nanotechnologies and material chemistry to design functional nanoparticles, self-assembled monolayers, or molecular complexes. In this paper, a mixture of only two basic precursors, such as the chloroauric acid (HAu(III)Cl) and a thiol molecule (-fluorothiophenol (-HSPhF)), are used for the synthesis of gold(I)-thiolate coordination polymers. Under different conditions of synthesis and external stimuli, five different functional materials with different states of [Au(I)(-SPhF)] can be afforded.

Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method.

Many studies have focused on tailoring the photophysical properties of two-dimensional (2D) materials for photocatalytic (PC) or photoelectrochemical (PEC) applications. To understand the optical properties of 2D materials in solution, we established a computational method that combined the Bethe-Salpeter equation (BSE) calculations with our GW-GPE method, allowing for GW/BSE-level calculations with implicit solvation described using the generalized Poisson equation (GPE). We applied this method to MoS, phosphorene (PP), and -CN and found that when the solvent dielectric increased, it reduced the exciton binding energy and quasiparticle bandgap, resulting in almost no solvatochromic shift in the excitonic peaks of MoS and PP, which is consistent with previous experiments.

Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF as a model system.

The KScF perovskite has been used as a model for investigating the relative importance of the Jahn-Teller (JT) lift of degeneracy, the ScF octahedra rotation (OR), and the quadrupole-quadrupole interaction linked to different occupancy of the Sc t subshell in various sites of the unit cell (orbital ordering, OO). The group-subgroup sequence , , , and , supplemented by and , has been explored by using an Gaussian type basis set, hybrid functionals, and the CRYSTAL17 code. The JT lift of degeneracy provides a stabilization about 5 times larger than the sum of the OO and OR effects.