ADSORPTION OF HYDROGEN ON BETA-Ga2O3(100): A THEORETICAL STUDY

ESTELA A. GONZALEZ; PAULA V. JASEN; CARLA R. LUNA; ALFREDO JUAN

Posadas, Misiones

Congreso; Segundo Congreso Nacional y Primer Congreso Iberoamericano de Hidrógeno y Fuentes Sustentables de Energía ? HYFUSEN 2007; 2007

We have modeled the (100) surface of β-Ga2O3 with a clear cut optimized from ab-initio calculations. The adsorption geometry of one hydrogen atom on this surface was determined by a semiempirical quantum chemistry method. H is found bonded to a tetrahedral Ga atoms and no bond with surface oxygen?s is detected. As a consequence of this Ga-H bond, the Ga-O overlaps population decreases. This result is in good agreement with recent spectroscopic determination of Ga-H IR frequencies on supported catalysts.  The orbital composition of the Ga-H bond and DOS of tetrahedral and octahedral gallium ions, Ga(I), Ga(II) and oxygen?s before and after H adsorption are also addressed.