Development of a new formalism for oxygen catalysts design

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We intend to develop a new formalism for the design of electro-catalysis based on the correlations between the electro- catalytic properties of the ORR and the surface properties of the catalysts using first principles and their surface chemical composition. This approach will show that surface properties rather than volume properties of materials are the key parameters which are more appropriate to design active and selective new catalysts for the ORR. We will quantify how is the effect of the surface chemical compositions and properties of materials on their ORR activity in an acid medium. The principal research directions of the project (to be carried out in parallel) are as follows: 1)determine by theoretical calculations (with ab initio simulation) of the oxygen adsorption and de-sorption energies on the surface of the various combinations of Pd-alloys and other transition-metal-alloys, their oxides, nitrides or Carbides (cobalt alloys, manganese, tantalum alloys, cupper alloys etc.) and establishment of the correlations between their performances for the ORR and their volume and surface physical-chemical properties (chemical composition, bond types, surface energies, active site density, morphology, etc.); 2) elaboration and electrochemical characterization of these materials; 3) correlations between these energies, the basic principles, the surface chemical composition  and the ORR performances obtained with these materials;  4)comparison of the performances of these alloys with those of platinum for the ORR based on their surface properties;6) determine the contribution of the volume and surface properties; 7) establishment of the formalism which may integrate the surface properties effect on the ORR activity; 8)identify the experimental correlation elements forming the basis for the new school of thought and verify their coherence; 9) verify the links between the experimental facts and the formalism, and potentially determine the necessary corrective actions; 10) test the formalism with Pt-alloys. This approach opens up a new line of thinking which will pose a significant challenge to the classical schools of thought on electrochemical materials that have linked the properties of these materials to their volume properties.