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• W3021777112 abstract "The origin of confined catalysis in well-defined nanoscale reactors between two-dimensional (2D) covers and underlying substrates is often attributed to a confinement-induced weakening of the interaction between the confined reactants and substrate due to mechanical forces. However, the energetics of the species along the reaction path can also be perturbed by electronic factors such as charge transfer, thus changing the kinetics and thermochemistry of the reaction. This electronic mechanism has seldom been considered. Here, we investigate the dissociation of methane in a nanoscale reactor between a 2D cover (graphene or hexagonal boron nitride) and a metal surface (Cu, Pt, or Ni) using dispersion-corrected density functional theory. The dissociation of H2O and NH3 in the confined space between the 2D cover and Pt surface is also explored. Our results indicate that the reactivity can be affected not only by a mechanical effect induced by the geometric constraint but also by electronic effects due to charge transfer. For CH4* → CH3* + H*, for example, the mechanical effect is dominant while the electronic effect is negligible. For H2O* → OH* + H*, on the other hand, the electronic effect plays a major role in reducing the energy barrier, but the mechanical effect is negligible. For NH3* → NH2* + H*, both effects are minor, and the confinement is ineffective. Our results offer new insight into the origin of confined catalysis, which can help design high-performance nanoscale reactors." @default.
• W3021777112 created "2020-05-13" @default.
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• W3021777112 date "2020-05-05" @default.
• W3021777112 modified "2023-10-16" @default.
• W3021777112 title "Origin of Confined Catalysis in Nanoscale Reactors between Two-Dimensional Covers and Metal Substrates: Mechanical or Electronic?" @default.
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• W3021777112 doi "https://doi.org/10.1021/acs.jpcc.0c03621" @default.
• W3021777112 hasPublicationYear "2020" @default.
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