New electrochemical materials breakthrough for energy applications

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The aim of this project is develop: i) a new formalism to design new catalysts based on the correlations between their electro catalytic properties of the ORR and the electro-oxidation and their lattice, electronic and surface properties; ii) new scientific knowledge on the effect of the noble metal doping on the physicochemical properties LiFePO4 for Li-ion batteries. Our specific objectives are: i) to synthesize and characterize TiOxNy, TaOxNy and ZrOxNy for the ORR and propane electro-oxidation; ii) to perform ab initio simulation(with VASP) of the pathway of the ORR and C3H8 oxidation on TiOxNy, TaOxNy and ZrOxNy surfaces; iii) to synthesize and characterize oxynitrides with surfaces containing higher TiN(200) species than TiN(100) species; iv) to establish correlation between the specific activity of these reactions and the d-band center, lattice and volume parameters and surface chemical composition of the catalysts; v) to synthesize and characterize the noble metals (Pt, Pd, Ru, Rh, Os, Re) doped LiFePO4 cathodes for Li-ion batteries; vi) to perform ab initio simulation (With VASP) of Li diffusion in these electrodes; vii) to build correlations between the charging capacity of the Li-ion batteries and the lattice parameters, electrical conductivity-band center, density of states, electronic and surface properties of the noble metals (Pt, Pd, Ru, Rh, Os, Re) doped LiFePO4 cathodes. Therefore, the combination of experiment and simulation to build this formalism will help to probe new classes of electrochemical energy materials. This project continues our tradition to develop: i) novel concepts on electro catalysis for the ORR and hydrocarbon oxidation; ii) by producing innovative data which may sustain the development of our formalism in construction which will predict the electro-catalytic performance of materials from their basic properties and ii) correlations between the physico chemical (structure, chemical composition, electronic density, d-band center, etc.) and the exceptional electrochemical properties of noble metal doped LiFePO4 for Li-ion applications.