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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
Catalysts
Density functional theory
Oxygen
Reactivity
Steam
Transition metals
Tuning

 
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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