Peer-Reviewed Publications

    Modeling the impact of solid surfaces in thermal degradation processes

    Tuma, C.; Laino, T.; Martin, E.; Stolz, S.; Curioni, A.
    Published
    Nov 23, 2012
    DOI
    10.1002/cphc.201200921
    PMID
    23180393
    Topic
    Summary

    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).