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RESEARCH PRODUCT

Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles

Andrey S. BazhenovKaroliina HonkalaLeon Lefferts

subject

ta221Inorganic chemistryOxidemetalsNanoparticlechemistry.chemical_element02 engineering and technology010402 general chemistryPlatinum nanoparticles01 natural sciencesDissociation (chemistry)catalytic reactionsRhodiumCatalysisMetalchemistry.chemical_compoundAdsorptionplatinummetal nanoparticlesmetallitPhysical and Theoretical Chemistrywater activationta116ta114Chemistry021001 nanoscience & nanotechnologycatalytic properties0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral Energyadsorptionkatalyysivisual_artvisual_art.visual_art_mediumnanoparticlesnanohiukkasetadsorptio0210 nano-technology

description

Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The experimentally observed difference thus must be attributed to stronger interaction of dissociated water with the metal surfaces or to the presence of the oxide support. Through a selection of descriptors, we demonstrate that the extended surface models cannot fully represent the atomic and electronic structures of the small nanoparticles of <2 nm in size. (Chemical Equation Presented).

https://doi.org/10.1021/acs.jpcc.6b11953