A1 Journal article (refereed)
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles (2017)


Bazhenov, A., Lefferts, L., & Honkala, K. (2017). Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles. Journal of Physical Chemistry C, 121(8), 4324-4331. https://doi.org/10.1021/acs.jpcc.6b11953


JYU authors or editors


Publication details

All authors or editorsBazhenov, Andrey; Lefferts, Leon; Honkala, Karoliina

Journal or seriesJournal of Physical Chemistry C

ISSN1932-7447

eISSN1932-7455

Publication year2017

Volume121

Issue number8

Pages range4324-4331

PublisherAmerican Chemical Society

Publication countryUnited States

Publication languageEnglish

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

Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/53214


Abstract

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.


Keywordsnanoparticlesmetalsadsorptioncatalysis

Free keywordswater activation; catalytic properties; catalytic reactions; nanoparticles; metal nanoparticles; platinum; metals; adsorption


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Ministry reportingYes

Reporting Year2017

JUFO rating1


Last updated on 2024-08-01 at 15:20