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
      Link to publication
      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).

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