Development of a new formalism for oxygen catalysts design

氧催化剂设计新形式的发展

• 批准号: 36520-2006
• 负责人: Savadogo, Oumarou
• 金额: $ 2.4万
• 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: 2008
• 资助国家: 加拿大
• 起止时间: 2008-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=390154
• 关键词: Development; new; formalism; oxygen; catalysts

We intend to develop a new formalism for the design of electro-catalysis based on the correlations between the electro- catalytic properties of the ORR and the surface properties of the catalysts using first principles and their surface chemical composition. This approach will show that surface properties rather than volume properties of materials are the key parameters which are more appropriate to design active and selective new catalysts for the ORR. We will quantify how is the effect of the surface chemical compositions and properties of materials on their ORR activity in an acid medium. The principal research directions of the project (to be carried out in parallel) are as follows: 1)determine by theoretical calculations (with ab initio simulation) of the oxygen adsorption and de-sorption energies on the surface of the various combinations of Pd-alloys and other transition-metal-alloys, their oxides, nitrides or Carbides (cobalt alloys, manganese, tantalum alloys, cupper alloys etc.) and establishment of the correlations between their performances for the ORR and their volume and surface physical-chemical properties (chemical composition, bond types, surface energies, active site density, morphology, etc.); 2) elaboration and electrochemical characterization of these materials; 3) correlations between these energies, the basic principles, the surface chemical composition  and the ORR performances obtained with these materials;  4)comparison of the performances of these alloys with those of platinum for the ORR based on their surface properties;6) determine the contribution of the volume and surface properties; 7) establishment of the formalism which may integrate the surface properties effect on the ORR activity; 8)identify the experimental correlation elements forming the basis for the new school of thought and verify their coherence; 9) verify the links between the experimental facts and the formalism, and potentially determine the necessary corrective actions; 10) test the formalism with Pt-alloys. This approach opens up a new line of thinking which will pose a significant challenge to the classical schools of thought on electrochemical materials that have linked the properties of these materials to their volume properties.

我们打算根据 ORR 的电催化特性与催化剂的表面特性之间的相关性，使用第一原理及其表面化学成分，开发一种新的电催化设计形式。这种方法将表明材料的表面性质而不是体积性质是更适合设计用于 ORR 的活性和选择性新型催化剂的关键参数。我们将量化材料的表面化学成分和特性对其在酸性介质中的 ORR 活性的影响。该项目（并行进行）的主要研究方向如下： 1）通过理论计算（从头模拟）确定Pd合金和其他过渡金属合金及其氧化物、氮化物或碳化物（钴合金、锰合金、钽合金、 铜合金等）并建立它们的ORR性能与其体积和表面物理化学性质（化学成分、键类型、表面能、活性位点密度、形貌等）之间的相关性； 2）这些材料的精加工和电化学表征； 3) 这些能量、基本原理、表面化学成分以及这些材料获得的 ORR 性能之间的相关性；  4) 基于表面特性，比较这些合金与 ORR 铂合金的性能；6) 确定体积和表面特性的贡献； 7）建立可以整合表面性质对ORR活性影响的形式体系； 8）识别构成新学派基础的实验相关元素并验证它们的一致性； 9) verify the links between the experimental facts and the formalism, and potentially determine the necessary corrective actions; 10) 用 Pt 合金测试形式主义。这种方法开辟了一条新的思路，将对电化学材料的经典思想流派提出重大挑战，这些流派将这些材料的特性与其体积特性联系起来。