CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Steam Reforming on Transition-Metal Carbides from Density-Functional Theory

Aleksandra Vojvodic (Institutionen för teknisk fysik, Material- och ytteori)
Catalysis Letters (1011-372X). Vol. 142 (2012), 6, p. 728-735.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: DFT, Steam reforming, Carbides, Surfaces, Reactivity trends, gas-shift reaction, molybdenum carbide, titanium carbide, tungsten, carbide, co adsorption, 001 surface, catalysts, carbon, alpha-mo2c(0001), chemisorption

Denna post skapades 2012-06-19. Senast ändrad 2014-03-24.
CPL Pubid: 159190


Läs direkt!

Länk till annan sajt (kan kräva inloggning)

Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)


Fysikalisk kemi

Chalmers infrastruktur

Relaterade publikationer

Denna publikation ingår i:

Reactivity of Transition-Metal Compounds from Electronic Structure