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Accession Number
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DE2012-1046380
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Title
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Steam Reforming on Transition-Metal Carbides from Density-Functional Theory.
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Publication Date
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May 2012
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Media Count
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17p
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Personal Author
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A. Vojvodic
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Abstract
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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.
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Keywords
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Carbides
Catalysts
Density functional theory
Oxygen
Reactivity
Steam
Transition metals
Tuning
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Source Agency
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Technical Information Center Oak Ridge Tennessee
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NTIS Subject Category
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71N - Nonferrous Metals & Alloys
71P - Refractory Metals & Alloys
99F - Physical & Theoretical Chemistry
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Corporate Author
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Stanford Linear Accelerator Center, CA.
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Document Type
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Technical report
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Title Note
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N/A
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NTIS Issue Number
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1303
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Contract Number
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DE-AC02-76SF00515
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