Mirror twin boundaries in MoSe₂ monolayers as one dimensional nanotemplates for selective water adsorption

Abstract

Water adsorption on transition metal dichalcogenides is modified at mirror grain boundaries.

2D Molybdenum Carbide MXenes for Enhanced Selective Detection of Humidity in Air

“…We may note that the adsorbed H 2 O molecule has the strongest binding energy equal to 0.125 eV among all the tested analytes, which exhibit energies in the range of 0.03–0.06 eV. It further proves the humidity's dominancy and stronger influence on the Mo 2 C. This value correlates well with similar data on MoSe 2 , [ 65 ] MoS 2 , [ 66 ] as well as on metal [ 67 ] and FeO [ 68 ] surfaces. Notably, such binding energies still satisfy the conditions for a reversible chemiresistive effect when the molecules could desorb from the Mo 2 C surface at room temperature.…”

Synergetic contribution of enriched selenium vacancies and out-of-plane ferroelectric polarization in AB-stacked MoSe2 nanosheets as efficient piezocatalysts for TC degradation

“…These unsaturated coordination structures resulted in the formation of more active edge sites, which could interact with water molecules, demonstrating better dispersity in aqueous solution. 37 The HRTEM images of MoSe 2 NSs-10 in Fig. 2(a) exhibit mono-or few-layer nanosheets with a discontinuous lattice fringe.…”

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

“…Moreover, the dissociation/association of water molecules and the behavior of their derivatives (hydroxyl groups and isolated O/H atoms) on TMDs with MTBs has not been addressed, contrary to that on basal planes and edges, [42][43][44] while knowing the energetics of these processes is important not only for assessing the catalytic properties but also for understanding the stability of TMDs at ambient conditions and clustering of water molecules at the surface. 45 Here, using rst-principles calculations, we theoretically study the interaction of water, hydroxyl groups, as well as hydrogen and oxygen atoms with MTBs of various types in MoSe 2 monolayer, a typical TMD. As a reference, we also study the interaction of these species with vacancies and pristine basal plane.…”