A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Bazhenov, Andrey; Lefferts, Leon; Honkala, Karoliina

Lehti tai sarja: Journal of Physical Chemistry C

ISSN: 1932-7447

eISSN: 1932-7455

Julkaisuvuosi: 2017

Volyymi: 121

Lehden numero: 8

Artikkelin sivunumerot: 4324-4331

Kustantaja: American Chemical Society

Julkaisumaa: Yhdysvallat (USA)

Julkaisun kieli: englanti

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

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/53214

Tiivistelmä

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.

YSO-asiasanat: nanohiukkaset; metallit; adsorptio; katalyysi

Vapaat asiasanat: water activation; catalytic properties; catalytic reactions; nanoparticles; metal nanoparticles; platinum; metals; adsorption

Liittyvät organisaatiot

Hankkeet, joissa julkaisu on tehty

OKM-raportointi: Kyllä

Raportointivuosi: 2017

JUFO-taso: 1