Sökning: onr:"swepub:oai:DiVA.org:uu-229013" >
Structure and elect...
Structure and electronic properties of Ca-doped CeO2 and implications on catalytic activity : An experimental and theoretical study
-
de Carolis, Stefano (författare)
-
Pascual, Jose Luis (författare)
-
Pettersson, Lars G.M. (författare)
-
visa fler...
-
Baudin, Micael (författare)
-
Wojcik, Mark (författare)
-
- Hermansson, Kersti (författare)
- Uppsala universitet,Institutionen för materialkemi
-
Palmqvist, Anders E.C. (författare)
-
Muhammed, Mamoun (författare)
-
visa färre...
-
(creator_code:org_t)
- 1999-08-19
- 1999
- Engelska.
-
Ingår i: J PHYS CHEM B. - : American Chemical Society (ACS). - 1089-5647. ; 103:36, s. 7627-7636
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Doping CeO2 with for example, Ca gives an enhanced reactivity toward reduction of SO2 by CO, and total combustion of methane. Theoretical modeling using static minimizations and molecular dynamics (MD) simulations of the doped (110) face in combination with ab initio quantum chemical cluster models shows large effects on the Ce(IV)/Ce(III) balance due to the doping. Computed oxygen-to-cerium charge-transfer energies are strongly reduced as a result of the introduction of defects and oxygen vacancies, but not sufficiently to explain the observed reactivities. The structures resulting from the MD simulations for both the doped and undoped material are in good agreement with recent experimental pulsed neutron scattering results.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas