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SLAC Publication: SLAC-PUB-15019
SLAC Release Date: May 11, 2012
Steam Reforming on Transition-metal Carbides from Density-functional Theory
Vojvodic, Aleksandra.
A screening study of the steam reforming reaction on clean and oxygen covered early transition- metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals... Show Full Abstract
A screening study of the steam reforming reaction on clean and oxygen covered early transition- metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals. Show Partial Abstract
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