无机材料学报Issue(10)：1043-1048,6.DOI:10.15541/jim20150132
固体氧化物燃料电池阳极材料成份的优化规律
Optimization Rule of Anode Materials for Solid Oxide Fuel Cells
摘要
Abstract
Based on the first principle total energy calculation method, the structural stability, electronic performance as well as mechanical properties of the 3rd-6th period metals and their oxides, potential to be used as anode material for solid oxide fuel cells, were studied. Considering anode working condition (high temperature and reduction atmosphere), transformation of anode structure and its performance were analyzed, and the tendencies of bulk modulus and band gap of metal/oxide were obtained. The results indicated that the metal/oxides stabilized in middle area of the formation tendency diagram would be easy to take part in oxidation/reduction reactions, and therefore suitable for anode working environment. The element which was close to metal region could introduce electronic conduction and improve the catalytic performance, while the ones near the oxides region could enhance the anode stability. These results may benefit for selection of anode materials according to various anode working conditions.关键词
固体氧化物燃料电池/阳极材料/第一性原理/生成趋势图/优化规律Key words
solid oxide fuel cell anode/first principle/formation tendency diagram/changing laws分类
化学化工引用本文复制引用
常希望,陈宁,王丽君,卞刘振,李福燊,周国治..固体氧化物燃料电池阳极材料成份的优化规律[J].无机材料学报,2015,(10):1043-1048,6.基金项目
国家基础研究项目(973项目)(2012CB215405) National Basic Research Project (973 Project)(2012CB215405) （973项目）
