基于低共熔溶剂的稀土表面合金燃料电池催化剂的制备，性能及第一性原理计算研究

项目名称： 基于低共熔溶剂的稀土表面合金燃料电池催化剂的制备，性能及第一性原理计算研究

项目编号： No.21263002

项目类型： 地区科学基金项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 樊友军

作者单位： 广西师范大学

项目金额： 50万元

中文摘要： 结合广西稀土资源丰富的优势，针对稀土表面合金燃料电池催化剂制备的新体系开展研究。本项目选题以低共熔溶剂（DES）为介质，建立具有高电催化活性和稳定性的Pt基稀土表面合金燃料电池阳极催化剂的化学或电化学制备新方法。系统研究La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er和Y等12种稀土元素对甲醇等燃料小分子电氧化的助催化性能，定量阐明稀土元素的种类、含量以及Pt基稀土合金的表面结构等因素对催化剂性能的影响，揭示稀土合金催化剂的表面结构（包括表面化学组成与几何原子排列结构）与反应性能间的内在联系和规律，并采用第一性原理计算方法研究Pt基稀土表面合金的催化作用本质及相关电催化氧化反应机理。该课题对于在微观层次上发展电催化理论以及设计和构建高性能的稀土表面合金燃料电池催化剂具有重要的研究价值。

中文关键词： 低共熔溶剂；燃料电池；稀土表面合金；阳极催化剂；第一性原理计算

英文摘要： With the advantage of rich rare earth resource in Guangxi, the new preparation system of rare earth surface alloys as fuel cell anodic catalysts will be investigated. This project puts emphasis upon new methods of chemical or electrochemical preparation of rare earth surface alloys with high electrocatalytic activity and stability as fuel cell anodic catalysts by using deep eutectic solvents (DES) as the media. The co-catalytic properties of twelve rare earth elements such as La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er and Y for the electrooxidation of small fuel molecules (e.g., methanol) are studied systematically, the effect of type and content of rare earth elements and surface structure of Pt-based rare earth alloys on the catalyst performance is clarified quantitatively, and the intrinsic relationship between surface structure (including the chemical compositions and atomic arrangement on surface) of rare earth alloy catalysts and their properties is revealed. Moreover, first-principles calculations are used to investigate the catalytic essence of rare earth surface alloys and the mechanism of related electrocatalytic oxidation reactions. This study is of significance for the development of electrocatalysis theory at a microscopic level, as well as in the design and construction of rare earth surface alloy

英文关键词： deep eutectic solvents；fuel cell；rare earth surface alloy；anodic catalyst；first principle calculation