Steam Reforming on Transition-Metal Carbides from Density-Functional Theory
Artikel i vetenskaplig tidskrift, 2012
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.
catalysts
001 surface
Carbides
tungsten
Surfaces
chemisorption
DFT
co adsorption
carbon
Steam reforming
Reactivity trends
carbide
titanium carbide
gas-shift reaction
molybdenum carbide
alpha-mo2c(0001)
Författare
Aleksandra Vojvodic
Chalmers, Teknisk fysik, Material- och ytteori
Catalysis Letters
1011-372X (ISSN) 1572-879X (eISSN)
Vol. 142 6 728-735Ämneskategorier
Fysikalisk kemi
DOI
10.1007/s10562-012-0820-6