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

Theoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayer

“…Furthermore, the adsorption energy ( E ads ) of various sites in the optimized oxygen-adsorbed I-BPN monolayer has been calculated using the following relation. 54 where E total , E I-BPN and E O 2 are the energies of the oxygen-adsorbed I-BPN monolayer, pristine I-BPN and isolated oxygen molecule E (O 2 ), respectively. The optimized structures reveal that a few sites get physisorbed, and others get chemisorbed.…”

Unveiling the Chemical Underpinnings behind the Enhanced Adsorption Interaction of NO2 on MoS2, MoSe2, and MoTe2 Transition Metal Dichalcogenides

“…Moreover, different configurations are usually separated by low activation barriers because of the dispersive nature of the dominant interaction mechanism. This leads to frequent transitions between semistable states and surface diffusion of analyte molecules, occurring in just a few picoseconds, even at relatively low temperatures. ,− Hence, the effective response of the sheet at room temperature is derived from a range of adsorption configurations rather than solely the global minimum configuration. Therefore, the identification of the latter primarily serves the purpose of establishing the absence of chemisorption, and in the case of NO 2 , this has already been demonstrated. ,, Consequently, instead of focusing on each individual global minimum, this study examines four characteristic adsorption configurations to compare their adsorption behavior.…”

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2)

“…Instead, various configurations typically coexist, separated by low activation barriers. As a result, even the global minimum-energy configurations are not stable at room temperature, with molecules experiencing frequent transitions between semi-stable states and surface diffusion within a few picoseconds [19,37,38,73]. These frequent transitions also mean that, even at relatively low temperatures, the effective response of the sheet is derived from a range of adsorption geometries rather than solely the global minimum configuration.…”

“…Lastly, attention should be extended to less conventional adsorption mechanisms. Although the likelihood of robust chemical interactions on defect-free Mo-bearing TMD surfaces is generally low, the potential for dative bonding arises in the case of strong Lewis acids [18,19]. This necessitates specific adsorption geometries where a molecule is positioned atop the chalcogen, serving as an electron donor.…”

“…In pursuit of this goal, significant efforts have been dedicated to exploring novel two-dimensional (2D) materials, with transition-metal dichalcogenides (TMDs) emerging as promising candidates. TMDs have unique physicochemical properties [16][17][18][19][20], which enable rapid desorption of analyte molecules and high charge transfers between sheets and selected species. The latter is further emphasized by an exceptional surface-to-volume ratio, which makes TMDs highly sensitive to molecule adsorption.…”