Modeling the impact of solid surfaces in thermal degradation processes

Christian Tuma; Teodoro Laino; Elyette Martin; Steffen Stolz; Alessandro Curioni

doi:10.1002/cphc.201200921

Modeling the impact of solid surfaces in thermal degradation processes

Christian Tuma, Teodoro Laino, Elyette Martin, Steffen Stolz, Alessandro Curioni

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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).

Original language	English
Pages (from-to)	88-91
Number of pages	4
Journal	ChemPhysChem
Volume	14
Issue number	1
DOIs	https://doi.org/10.1002/cphc.201200921
Publication status	Published - 14 Jan 2013

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10.1002/cphc.201200921

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title = "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).",

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AU - Tuma, Christian

AU - Laino, Teodoro

AU - Martin, Elyette

AU - Stolz, Steffen

AU - Curioni, Alessandro

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Y1 - 2013/1/14

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AB - 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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JO - ChemPhysChem

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Modeling the impact of solid surfaces in thermal degradation processes

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