Catalytic Semihydrogenation of Acetylene on the (100) Surface of the o-Al13Co4 Quasicrystalline Approximant: Density Functional Theory Study

D. Kandaskalov (1) , V. Fournee (2) , J. Ledieu (2) , E. Gaudry

1 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence
2 IJL - Institut Jean Lamour

Density functional theory calculations are used to investigate the catalytic properties of the o-Al13Co4(100) surface toward the semihydrogenation of acetylene. The dissociation of the H-2 molecule is the key process in this case, since the surface termination does not contain protruding Co atoms, according to a combination of surface science studies and ab initio calculations. However, compared to the pure Al(100) and Al(111) surfaces, H-2 dissociation on o-Al13Co4(100) proceeds much easier, due to the presence of surface Co atoms slightly below the mean position of the termination plane. A possible mechanism for the hydrogenation is presented, highlighting the selectivity of the reaction on this Al-rich surface.

Domaines: Micro et nanotechnologies/Microélectronique

D. Kandaskalov, V. Fournee, J. Ledieu, E. Gaudry. Catalytic Semihydrogenation of Acetylene on the (100) Surface of the o-Al13Co4 Quasicrystalline Approximant: Density Functional Theory Study. Journal of Physical Chemistry C, 2017, 121 (34), pp.18738-18745. ⟨10.1021/acs.jpcc.7b06175⟩. ⟨hal-01693976⟩