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Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2
CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.
CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.
CNR, ICCOM, Inst Chem Organometall Cpds, Via G Moruzzi 1, I-56124 Pisa, Italy.
CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.ORCID-id: 0000-0001-6354-1961
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2018 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, nr 41, s. 23405-23413Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The widespread use of ceria-based materials and the need to design suitable strategies to prepare eco-friendly CeO2 supports for effective catalytic screening induced us to extend our computational multiscale protocol to the modeling of the hybrid organic/oxide interface between prototypical fluorinated linear alkane chains (polyethylene-like oligomers) and low-index ceria surfaces. The combination of quantum chemistry calculations and classical reactive molecular dynamics simulations provides a comprehensive picture of the interface and discloses, at the atomic level, the main causes of typical adsorption modes. The data show that at room temperature. a moderate. percentage` of fluorine atoms (around 25%) can enhance the interaction of the organic chains by anchoring strongly pivotal fluorines to the channels of the underneath ceria (100) surface, whereas an excessive content can remarkably reduce this interaction because of the repulsion between fluorine and the negatively charged oxygen of the surface.

sted, utgiver, år, opplag, sider
AMER CHEMICAL SOC , 2018. Vol. 122, nr 41, s. 23405-23413
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URN: urn:nbn:se:uu:diva-369912DOI: 10.1021/acs.jpcc.8b05554ISI: 000448087900019OAI: oai:DiVA.org:uu-369912DiVA, id: diva2:1271478
Tilgjengelig fra: 2018-12-17 Laget: 2018-12-17 Sist oppdatert: 2019-02-19bibliografisk kontrollert

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