Modeling the impact of solid surfaces in thermal degradation processes

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). Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.