New electrochemical materials breakthrough for energy applications

本项目的目的是开发一种新的形式，基于它们的ORR和电氧化的电催化性能与它们的晶格、电子和表面性质之间的关系来设计新的催化剂；ii)关于贵金属掺杂对锂离子电池用LiFePO4物化性能影响的新的科学知识。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ORR和C3H8在TiOxNy，TaOxNy和ZrOxNy表面的氧化过程；iii)合成和表征表面含TiN(200)物种高于TiN(100)物种的氮氧化物；iv)建立这些反应的比活性与催化剂的d带中心、晶格和体积参数以及表面化学组成之间的关系；V)合成和表征用于锂离子电池的贵金属(Pt，Pd，Ru，Rh，Os，Re)掺杂的LiFePO4正极；vi)用Vasp从头模拟Li在这些电极中的扩散；vii)建立锂离子电池的充电容量与掺杂的贵金属(Pt，Pd，Ru，Rh，Os，Re)正极的晶格参数，电导带中心，态密度，电子和表面性质之间的关联。因此，采用实验和模拟相结合的方法建立这一理论体系，将有助于探索新型的电化学能量材料。这个项目延续了我们的传统：i)关于ORR和碳氢化合物氧化的电催化的新概念；ii)通过产生创新的数据来支持我们的形式主义的发展，它将根据材料的基本性质来预测材料的电催化性能，以及ii)物理化学(结构、化学成分、电子密度、d带中心等)之间的相关性。贵金属掺杂的LiFePO4在锂离子应用中具有优异的电化学性质。

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.