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: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=716297
• 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.

该项目的目的是发展：i）一种新的形式主义，根据其ORR的电催化特性与电氧化及其晶格，电子和表面特性之间的相关性设计新的催化剂； ii）关于贵金属掺杂对锂离子电池物理化学性质LifePo4的影响的新科学知识。我们的特定目标是：i）合成和表征Tioxny，Taoxny和Zroxny的ORR和丙烷电氧化； ii）在Tioxny，Taoxny和Zroxny表面上对ORR和C3H8氧化途径进行Ab intible模拟（使用VASP）； iii）与含有更高锡（200）种的表面合成和表征氧硝基，而不是锡（100）种； iv）建立这些反应的特定活性与D波段中心，晶格和体积参数以及催化剂的表面化学成分之间的相关性； v）综合并表征贵金属（PT，PD，RU，RH，OS，RE）掺杂的LifePo4阴极用于锂离子电池； vi）在这些电极中对Li扩散进行ab intible仿真； vii）要建立锂离子电池的充电能力与晶格参数，电导率带中心，状态密度，贵族金属（PT，PD，PD，PD，RU，RH，RH，OS，RE）掺杂的LifePo4 Pathodes的密度。因此，实验和模拟建立这种形式主义的结合将有助于探究新的电化学能源材料。该项目继续我们的传统发展：i）ORR和碳氢化合物氧化的电催化的新颖概念； ii）通过产生创新数据，该数据可以维持我们的形式主义在建筑中的发展，这将预测材料的基本特性和ii）物理化学（结构，化学成分，电子密度，D波段中心等）与贵金属金属掺杂生物生物的特性的相关性。