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 editors: Bazhenov, Andrey; Lefferts, Leon; Honkala, Karoliina

Journal or series: Journal of Physical Chemistry C

ISSN: 1932-7447

eISSN: 1932-7455

Publication year: 2017

Volume: 121

Issue number: 8

Pages range: 4324-4331

Publisher: American Chemical Society

Publication country: United States

Publication language: English

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

Publication open access: Not open

Publication channel open access:

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


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.

Keywords: nanoparticles; metals; adsorption; catalysis

Free keywords: water activation; catalytic properties; catalytic reactions; nanoparticles; metal nanoparticles; platinum; metals; adsorption

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Ministry reporting: Yes

Reporting Year: 2017

JUFO rating: 1

Last updated on 2021-10-06 at 13:44