Molybdenum sulfides have been proved to be active in the catalytic decomposition of hydrogen sulfide (H 2 S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H 2 S with MS 3 (M = Mo, W) clusters.

Apr 27, 2023 · A high dispersion and sulfidation degree of MoS 2 phases with a promoter (Co or Ni) were prepared with the help of interaction between the layers of hydroxides (CoAl or NiAl) and Mo anions. The NiAlMo-s catalysts exhibited outstanding catalytic activity at 500 °C with H 2 yield reaching 49.6%.

May 5, 2022 · On the contrary, H 2 S molecules and Mo atoms at the edge of the pores of MoO 3 MPNFs formed an S Mo bond with a bond length of 2.69 Å and a bond energy of -1.20 eV (Fig. 5 f), implying the excellent adsorption activity of edge Mo atoms.

Feb 15, 2014 · In conclusion, we report a periodic DFT-PBE calculations to elucidate adsorption mechanisms of hydrogen sulfide, sulfuhydryl, sulfur, and hydrogen, as well as possible dissociation pathways of H 2 S and HS on the Mo(1 0 0) surface.

May 28, 2020 · In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H2S with MS3 (M = Mo, W) clusters.

Sep 27, 2022 · Chemical vapor deposition (CVD) through sulfidation of MoO 3 is one of the most important synthesis techniques to obtain large-scale and high-quality two-dimensional (2D) MoS 2. Recently, H 2 S...

May 28, 2020 · Molybdenum sulfides have been proved to be active in the catalytic decomposition of hydrogen sulfide (H 2 S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H 2 S with MS 3 …

Nov 3, 2024 · I have read that Hydrogen sulfide has lower bond angles than water. It is the same with series of pnictogen hydrides - ammonia has higher bond angles than phosphine. It says that there is no hybridization in for e.g hydrogen sulfide unlike water.

May 28, 2020 · In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H 2 S with MS 3 (M = Mo, W) clusters.

Apr 15, 2015 · Mo (1 1 0) exhibits a large catalytic activity to decompose H 2 S, and surface atomic sulfur goes against the H–S bond-breaking. The dissociative adsorption of H 2 S on perfect and S-covered Mo (1 1 0) surfaces have been studied using density functional theory.