Water dissociation and association on mirror twin boundaries in two-dimensional MoSe₂: insights from density functional theory calculations

Abstract

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

Understanding Solvent‐Induced Delamination and Intense Water Adsorption in Janus Transition Metal Dichalcogenides for Enhanced Device Performance

“…These energies were comparable to the theoretically expected adsorption energies of H 2 O. [ 40,47 ]…”

“…These energies were comparable to the theoretically expected adsorption energies of H 2 O. [40,47] To address the issue of process instability triggered by builtin dipole moments in Janus MoSSe, we developed a method for fabricating Janus-MoSSe-based FETs using an all-van der Waals heterostructure, as illustrated in Figure 4a,b. We employed pre-patterned CVD-grown graphene as the contact electrode, which was then transferred onto a polycarbonate (PC)/ polydimethylsiloxane (PDMS) stamp.…”

Catalytic Activity of Defect-Engineered Transition Me tal Dichalcogenides Mapped with Atomic-Scale Precision by Electrochemical Scanning Tunneling Microscopy

“…In the case of a pristine monolayer, the H-atoms prefer to be in the interstitial configuration rather than adatom configurations due to the large primitive cell of MoSe 2 , which provides free space in the hollow site of the Mo-atom plane, as demonstrated earlier. 67 , 68 In the presence of MTB, the H-atom is adsorbed at the center of the hexagon next to the MTB. We note that due to metallic nature of the one-dimensional metallic band at the MTB, the adsorption energy of H-atoms in general depends on the occupancy of the band, i.e., the position of the Fermi level.…”

“…We note that due to metallic nature of the one-dimensional metallic band at the MTB, the adsorption energy of H-atoms in general depends on the occupancy of the band, i.e., the position of the Fermi level. This also gives rise to a difference of about 0.7 eV in the adsorption energy of H-atom when MoSe 2 with the MTB is modeled as a ribbon 67 due to the charge transfer between the metallic states localized at the edges and the MTB. 34 While the MTB does not have any dangling bonds, the vertices contain more complex morphologies with only partially unsaturated bonds, therefore affecting adsorption.…”

Lanthanide-doped MoS2 with enhanced oxygen reduction activity and biperiodic chemical trends

“…Pristine MoS 2 has a quite inert basal plane for ORR catalysis, and only small MoS 2 nanoflakes with a considerably increased ratio of active edge sites can exhibit observable ORR activity 16 – 18 . However, MoS 2 edges have low chemical stability and may incur degrading corrosion and oxidization of nanoflakes when exposed to realistic environments 19 , 20 , thus large-scale MoS 2 flakes should still be preferred for long-lasting performance.…”