Adsorption of ethylene oxide on doped monolayers of MoS2: A DFT study

First-principles calculations of 0D/2D GQDs–MoS2 mixed van der Waals heterojunctions for photocatalysis: a transition from type I to type II

“…Both the lattice constant of the isolated MoS 2 sheet (a = b = 3.166 Å, a = b = 901, g = 1201) and the size of GQDs are consistent with the previous experimental and theoretical data 16,32,33 after optimization. To further study the electronic properties of the 0D/2D GQDs-MoS 2 van The relatively large supercell we set here was to avoid interaction between the adjacent GQDs.…”

“…Both the lattice constant of the isolated MoS 2 sheet ( a = b = 3.166 Å, α = β = 90°, γ = 120°) and the size of GQDs are consistent with the previous experimental and theoretical data 16,32,33 after optimization. To further study the electronic properties of the 0D/2D GQDs–MoS 2 van der Waals (vdW) heterostructures, we first placed the GQDs (C 6 H 6 , C 24 H 12 and C 32 H 14 ) above the 10 × 10 2H-MoS 2 monolayer 3.2 Å 20 away with different sites and angles shown in Fig.…”

Selective Detection of Carbon Monoxide on P-Block Doped Monolayers of MoTe2

“…This approach should maximize the feasibility of fabrication, while also providing a number of secondary benefits. First, p-block doping typically results in lower adsorption energy of small molecules compared to the effects facilitated by d-block elements. ,, Second, the selected elements have their covalent radius smaller than that of Te, which should promote the dopant relaxation in the Te vacancy of MoTe 2 below the layer of Te(1). This may favor horizontal adsorption near the doping site, which in turn could promote a more selective nature of the facilitated effects due to the different lengths of the molecules.…”

“…This limits the number of analytes compatible with pristine TMDs. Hence, a significant effort has been put into the modification of TMDs to enhance their sensitivity toward selected molecules. − In the most common approaches, the sheets have been decorated with nanoparticles − or single atoms, or they have been doped with single-atom impurities. ,− Doping has been shown especially effective in enhancing the values of adsorption energy and charge transfer for nitrogen − and sulfur-containing gases, − as well as other compounds including formaldehyde (CH 2 O), , ethylene oxide (C 2 H 4 O), and histamine (C 5 H 9 N 3 ) . However, the reported values often indicated that the doping facilitated strong chemisorption.…”

Dative bonding as a mechanism for enhanced catalysis on the surface of MoS2

“…As a result, significant effort has been put into overcoming those limitations, notably employing substitutional doping [35][36][37][38][39]. The latter has been reported effective in enhancing the local chemical activity of TMDs [40,41], which has improved the sensitivity of the sheets [42][43][44][45] and even facilitated the formation of strong chemical bonds at their surface [46][47][48]. The doping can be achieved in large-sized single-crystal sheets grown using chemical vapor deposition (CVD) [49][50][51] and made in pristine sheets employing electron-beam-mediated substitution [52,53].…”