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
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.
Keywords: nanoparticles; metals; adsorption; catalysis
Free keywords: water activation; catalytic properties; catalytic reactions; nanoparticles; metal nanoparticles; platinum; metals; adsorption
Contributing organizations
Related projects
- Building atomistic understanding of metal-support interplay for ethanol reforming catalysis from theory and experiment
- Honkala, Karoliina
- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2017
JUFO rating: 1