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. 142 728-735

Ämneskategorier

Fysikalisk kemi

DOI

10.1007/s10562-012-0820-6