Strong interfacial coupling of MoS2/g-C3N4 van de Waals solids for highly active water reduction

Doping‐Assisted Phase Changing Effect on MoS2 Towards Hydrogen Evolution Reaction in Acidic and Alkaline pH

“…Experimental and theoretical studies demonstrated that edge sites of sulfur atoms are more active than that of the basal plane attached sulfur atoms . To synergistically enhance the catalytic activity of MoS 2 , some innovative techniques were reported including the controlled particle size, specific morphology, improved electrical conductivity, elemental doping, composite structure formation, etc . Among the various techniques, insertion of a foreign guest element is one of the effective strategies to sensibly optimize the HER activity of MoS 2 by modifying the atomic arrangement and electron density of state (DOS) .…”

A New Route to Cyclohexanone using H2CO3 as a Molecular Catalytic Ligand to Boost the Thorough Hydrogenation of Nitroarenes over Pd Nanocatalysts

“…Densityfunctional-theory (DFT) calculations (The (111) plane of Pd was chose in DFT calculation) [35,36] were performed to elucidate the possible states of the nitrobenzene in the presence of CO 2based complexes, including H 2 CO 3 , HCO 3 À CO 3 2À , and CO 2 (Figure 3c-d, Figure S3 and Table S3), on the surface of a Pd nanocatalyst. [33][34][35] Uniquely among these carbonates, the simulations indicated that only H 2 CO 3 can function to significantly promote the adsorption of nitrobenzene on the Pd surface; this results from its ability to form two hydrogen bonds (1.61 Å and 1.67 Å) that increase nitrobenzene's adsorption energy on Pd from 2.13 to 3.19 eV. We noted only slight changes in the adsorption energies of nitrobenzene when using HCO 3 À , CO 3 2À , or CO 2 species as possible ligands ( Figure S3 and Table S3), underscoring their relatively weak interactions with nitrobenzene molecules.…”

“…The promoting effect of HCO 3 − or CO 3 2− on the formation of cyclohexanone was negligible, yielding cyclohexanone at only 10 % and 8 %, respectively (Figure a and Table S2). Density‐functional‐theory (DFT) calculations (The (111) plane of Pd was chose in DFT calculation) were performed to elucidate the possible states of the nitrobenzene in the presence of CO 2 ‐based complexes, including H 2 CO 3 , HCO 3 − CO 3 2− , and CO 2 (Figure c‐d, Figure S3 and Table S3), on the surface of a Pd nanocatalyst . Uniquely among these carbonates, the simulations indicated that only H 2 CO 3 can function to significantly promote the adsorption of nitrobenzene on the Pd surface; this results from its ability to form two hydrogen bonds (1.61 Å and 1.67 Å) that increase nitrobenzene's adsorption energy on Pd from 2.13 to 3.19 eV.…”

In Situ Wet Etching of MoS2@dWO3 Heterostructure as Ultra-Stable Highly Active Electrocatalyst for Hydrogen Evolution Reaction

“…Newly, two-dimensional (2D) transition metal chalcogenides have always been mentioned, such as molybdenum disulfide (MoS 2 ) [7,8], tungsten oxide (WO 3 ) [9,10], molybdenum selenide (MoSe 2 ) [11,12] and can demonstrated to clarify the mechanism for HER in strong acids. For instance, MoS 2 has great potential as an alternative to Pt for catalyzing overall water-splitting cost-effectively and efficiently [13][14][15][16]. Theoretical studies have shown that along the edges of 2D MoS 2 nanosheets is the source of highly HER, which plays a crucial role in constructing hybrid catalyst [15,17,18].…”