Steam reforming on transition-metal carbides from density-functional theory
نویسنده
چکیده
A screening study of the steam reforming reaction on clean and oxygen covered early transitionmetal 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
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