(544bj) Exploring ORR Activity at the Organic/Metal Interfaces

It has been a long-standing goal to find an alternative cost effective catalysts for oxygen reduction reaction (ORR) in fuel cells. Molecular complexes capable of efficiently catalyzing ORR, when supported on a conducting solid surface could provide a novel paradigm hybrid material. We use density functional theory to study the ORR activity of molecular (unsupported) and gold supported 3d metal(II) porphycenes (MPc). Based on our analysis, gold support enhance the ORR activity in some of the examined MPc systems. We found molecular MnPc and FePc as the best ORR electrocatalysts with theoretical overpotential of 0.44 V and 0.36 V. This work highlights the important role of the support in preserving/increasing the activity of molecular catalyst and opens a promising approach for merging the specificity of homogeneous catalysts with the salient features of heterogeneous catalysis.