New electrochemical materials breakthrough for energy applications

新型电化学材料在能源应用方面取得突破

• 批准号: RGPIN-2019-07261
• 负责人: SAVADOGO, Oumarou
• 金额: $ 2.04万
• 依托单位: École Polytechnique de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=739386
• 关键词: New; electrochemical; materials; breakthrough; energy

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.

该项目的目标是开发：i）一种新的形式，根据 ORR 和电氧化的电催化性能及其晶格、电子和表面性能之间的相关性来设计新催化剂； ii) 关于贵金属掺杂对锂离子电池 LiFePO4 物理化学性能影响的新科学知识。我们的具体目标是： i) 合成并表征用于 ORR 和丙烷电氧化的 TiOxNy、TaOxNy 和 ZrOxNy； ii) 对 TiOxNy、TaOxNy 和 ZrOxNy 表面上的 ORR 和 C3H8 氧化途径进行从头模拟（使用 VASP）； iii) 合成和表征表面含有比 TiN(100) 物质更多的 TiN(200) 物质的氮氧化物； 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相关性； v) 合成并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) 对这些电极中的 Li 扩散进行从头算模拟（使用 VASP）； vii) 建立锂离子电池充电容量与贵金属（Pt、Pd、Ru、Rh、Os、Re）的晶格参数、电导带中心、态密度、电子和表面性质之间的相关性) 掺杂 LiFePO4 阴极。因此，结合实验和模拟来构建这种形式将有助于探索新型电化学能源材料。该项目延续了我们的传统，开发：i) ORR 和碳氢化合物氧化的电催化新概念； ii) 通过产生创新数据，这些数据可以维持我们在构造中的形式主义的发展，这些数据将根据材料的基本特性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 波段）之间的相关性中心等）以及用于锂离子应用的贵金属掺杂 LiFePO4 的卓越电化学性能。