Modeling the Impact of Solid Surfaces in Thermal Degradation Processes

Authored by  C Tuma*, T Laino*, E Martin, S Stolz, A Curioni*

Published in ChemPhysChem     
* This author is not affiliated with PMI.


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).