The reaction mechanism of acetylene hydrochlorination on defective carbon supported ruthenium catalysts identified by DFT calculations and experimental approaches

Abstract

It is critical to identify the reaction mechanism of carbon supported metal catalysts for the exploration of high-performance catalyst in acetylene hydrochlorination. Herein, we reported a systematically study on the...

Insights into the modulation mechanisms of multiple active sites in a conjugated small molecule towards organic cathode capacity from first-principles

“…All theoretical calculations presented in this paper are based on Density Functional Theory (DFT). [18][19][20] The first-principles calculations for the periodic 3BQ system were conducted using the Vienna Ab initio Simulation Package (VASP) software. [21][22][23][24] The electronic interaction was described using the projector augmented wave (PAW) method.…”

Probing the mechanism of adaptive aromaticity in metallapyridiniums

“…All calculations involved in this study were performed by DFT calculations with the Gaussian 16 package. 42 DFT calculations have been widely used in mechanism [43][44][45][46][47][48] and aromaticity 39,49,50 studies. The geometries of all complexes in their lowest singlet and triplet states were optimized using the (U)B3LYP 51,52 method in the gas phase.…”

Quantitative analysis of molecular surface: systematic application in the sodiation mechanism of a benzoquinone-based pillared compound as a cathode

“…[16][17][18] Additionally, some reports indicated that the redox voltage of organic molecular crystals could be reliably predicted by first-principles calculations. [19][20][21] In contrast, few theoretical research studies focused on the sodiation process of single-molecule organics in non-periodic systems.…”

“…16–18 Additionally, some reports indicated that the redox voltage of organic molecular crystals could be reliably predicted by first-principles calculations. 19–21 In contrast, few theoretical research studies focused on the sodiation process of single-molecule organics in non-periodic systems. Unfortunately, these small-molecule organic materials cannot be investigated by the abovementioned crystal simulation methods, despite having excellent potential for sodium storage.…”