Theoretical study of CO adsorption over a B2 FeTi (111) slab

J.M. MARCHETTI; P. JASEN; E. GONZÁLEZ; G. BRIZUELA

Torremolinos, Málaga

Congreso; EMR 2012 - The Energy & Materials Research Conference; 2012

Iron-titanium materials have been developed and use over the last years for  hydrogen storage properties. However, due to the low cost of these catalyst, it uses has been moved towards other applications, such as catalytic combustion and catalytic adsorption for vehicles exhaust emissions. The adsorption of CO on B2-FeTi (111) has been studied at very low coverage using a theoretical level by tight binding and DFT calculations. Bridge, top, and hollow were considered.  It has been found that the minimum energy location is when the CO is adsorbed on a hollow site with the carbon pointing towards the slab surface. The interaction is due to the interaction of the orbitals 2s and 2p of the Carbon atom with the orbitals 4s and 4p from Fe. The main role of d orbitals is the geometry orientation, while the energy of the bonds comes mainly from s-s interactions. We have also studied the changes in the intermetallic bond after CO adsorption and the stability of this molecule at different surfaces sites.