Peer-Reviewed Publication
Full Title
Modeling the Impact of Solid Surfaces in Thermal Degradation Processes
Authored by
C Tuma*, T Laino*, E Martin, S Stolz, A Curioni*
Published in ChemPhysChemÂ
* This author is not affiliated with PMI.
Published in ChemPhysChemÂ
* This author is not affiliated with PMI.
Abstract
First-principles simulations are carried out to generate reaction profiles for the initial steps of the thermal decomposition of glycerol, propylene glycol, and triacetin over the surfaces of pseudo-amorphous carbon and silica, crystalline zirconia [001], and crystalline alumina (0001).
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Published On
November 23, 2012 -
Full publication
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DOI
10.1002/cphc.201200921