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Accession Number DE2012-1046380
Title Steam Reforming on Transition-Metal Carbides from Density-Functional Theory.
Publication Date May 2012
Media Count 17p
Personal Author A. Vojvodic
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.
Keywords Carbides
Density functional theory
Transition metals

Source Agency Technical Information Center Oak Ridge Tennessee
NTIS Subject Category 71N - Nonferrous Metals & Alloys
71P - Refractory Metals & Alloys
99F - Physical & Theoretical Chemistry
Corporate Author Stanford Linear Accelerator Center, CA.
Document Type Technical report
Title Note N/A
NTIS Issue Number 1303
Contract Number DE-AC02-76SF00515

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