New electrochemical materials breakthrough for energy applications

本项目的目的是：i)基于ORR的电催化性能和电氧化性能及其晶格、电子和表面性能之间的相关性，建立一种新的形式体系来设计新的催化剂；ii)贵金属掺杂对锂离子电池用LiFePO4理化性质影响的新科学知识。我们的具体目标是：i)合成和表征用于ORR和丙烷电氧化的TiOxNy、TaOxNy和ZrOxNy；ii)用VASP从头算模拟了ORR和C3H8在TiOxNy、TaOxNy和ZrOxNy表面氧化的途径；iii)合成并表征表面含有比TiN（100）更高的TiN（200）的氮氧化合物；Iv)建立这些反应的比活度与催化剂的d带中心、晶格和体积参数以及表面化学成分之间的相关性；v)合成并表征了锂离子电池用贵金属（Pt、Pd、Ru、Rh、Os、Re）掺杂LiFePO4负极；vi)对Li在这些电极中的扩散进行从头算模拟（With VASP）；vii)建立锂离子电池的充电容量与贵金属（Pt, Pd, Ru, Rh, Os, Re）掺杂LiFePO4阴极的晶格参数、电导率带中心、态密度、电子和表面性质之间的相关性。因此，将实验与模拟相结合来构建这一形式体系，将有助于探索新型的电化学能源材料。该项目延续了我们的传统：i) ORR和碳氢化合物氧化电催化的新概念；ii)通过产生创新的数据，这些数据可能会维持我们在构建中的形式主义的发展，这些形式主义将从材料的基本性质来预测材料的电催化性能；ii)物理化学（结构、化学成分、电子密度、d带中心等）与锂离子应用中贵金属掺杂LiFePO4的特殊电化学性能之间的相关性。

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.