Steam Reforming on Transition-metal Carbides from Density-functional Theory
Journal Article
·
· Submitted to Catalysis Letters
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.
- Research Organization:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC); Swedish Research Council (SRC)
- DOE Contract Number:
- AC02-76SF00515
- OSTI ID:
- 1046380
- Report Number(s):
- SLAC-PUB-15019; CALEER; TRN: US201215%%300
- Journal Information:
- Submitted to Catalysis Letters, Vol. 142, Issue 6; ISSN 1011-372X
- Country of Publication:
- United States
- Language:
- English
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