Sökning: onr:"swepub:oai:DiVA.org:uu-369912" >
Dynamical and Struc...
Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2
-
- Barcaro, Giovanni (författare)
- CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy
-
- Sernenta, Luca (författare)
- CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy
-
- Monti, Susanna (författare)
- CNR, ICCOM, Inst Chem Organometall Cpds, Via G Moruzzi 1, I-56124 Pisa, Italy
-
visa fler...
-
- Carravetta, Vincenzo (författare)
- CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy
-
- Broqvist, Peter (författare)
- Uppsala universitet,Strukturkemi
-
- Kullgren, Jolla, 1978- (författare)
- Uppsala universitet,Strukturkemi
-
- Hermansson, Kersti, Professor (författare)
- Uppsala universitet,Strukturkemi
-
visa färre...
-
(creator_code:org_t)
- 2018-09-25
- 2018
- Engelska.
-
Ingår i: The Journal of Physical Chemistry C. - : AMER CHEMICAL SOC. - 1932-7447 .- 1932-7455. ; 122:41, s. 23405-23413
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas