Density Functional Theory Study of the Partial Oxidation of Methane to Methanol on Au and Pd Surfaces

The partial oxidation of methane to methanol has been a goal heterogeneous catalysis for many years. Recent experimental investigations have shown how AuPd nanoparticle catalysts can give good selectivity with only limited total CH4 using hydrogen peroxide as an oxidant in aqueous media. Interestingly, the use colloidal nanoparticles alone, without support material, leads efficient and possibility introducing oxygen from O2(g) into CH3O2H primary product. This observation indicates that radical mechanism is being initiated by H2O2 but then addition step, catalyzed these nanoparticles, incorporate O2(ads). In this contribution, we density functional theory (DFT) study elementary steps initiator molecular over low index surfaces Pd Au. We are able show pure prone O2(g), whereas competitive adsorption water on Au limits availability Calculations added or vice versa both effects be alleviated mixed metal surfaces. provides rationalization need alloy experimentally, insights results will aid future catalyst development.