5 research outputs found
Steam reforming on transition-metal carbides from density-functional theory
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2)
on early transition-metal carbides (TMC's) is performed by means of
density-functional theory calculations. The set of considered surfaces includes
the alpha-Mo_2C(100) surfaces, the low-index (111) and (100) surfaces of TiC,
VC, and delta-MoC, and the oxygenated alpha-Mo_2C(100) and TMC(111) surfaces.
It is found that carbides provide a wide spectrum of reactivities towards the
steam reforming reaction, from too reactive via suitable to too inert. The
reactivity is discussed in terms of the electronic structure of the clean
surfaces. Two surfaces, the delta-MoC(100) and the oxygen passivated
alpha-Mo_2C(100) surfaces, are identified as promising steam reforming
catalysts. These findings suggest that carbides provide a playground for
reactivity tuning, comparable to the one for pure metals.Comment: 6 pages, 4 figure