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Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations
Author(s) -
Neyts Erik C.,
Bal Kristof M.
Publication year - 2017
Publication title -
plasma processes and polymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 74
eISSN - 1612-8869
pISSN - 1612-8850
DOI - 10.1002/ppap.201600158
Subject(s) - dehydrogenation , catalysis , electric field , plasma , hydrocarbon , chemical physics , nonthermal plasma , atomic units , chemical engineering , selectivity , thermal , materials science , molecule , methanol , chemistry , photochemistry , organic chemistry , thermodynamics , physics , quantum mechanics , engineering
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma‐catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process.