Stability of formate species on b-Ga2O3

M. CALATAYUD; C. MINOT; S. COLLINS; M. BALTANÁS; A. BONIVARDI

Turku

Congreso; 8th European Congress of Catalysis; 2007

European Federation of Catalysis Societies (EFCATS)

Gallium oxide is a technological promising material in gas-sensing, ceramics, electronic devices and catalysis. Catalytic activity is observed for the methanol synthesis from H2 and CO2. The presence of formate species has been reported although their role is still a matter of debate. We have performed a combined theoretical and experimental approach in order to characterize the catalyst surface and the stability of formate species. The b-Ga2O3 (100) surface was modeled by means of periodic DFT calculations. Infrared spectroscopy experiments of CO adsorption over b-Ga2O3 revealed the formation of several formate species. The stability of these species and the vibrational mode assignments are discussed.