Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts
- 作者：Zheng Shi ; Jiujun Zhang ; Zhong-Sheng Liu ; Haijiang Wang and David P. Wilkinson
- 关键词：Oxygen electroreduction reaction mechanism ; Fuel cell catalyst ; Adsorption ; DFT ; Ab initio quantum theory
- 刊名：Electrochimica Acta
- 出版年：2006
- 期刊代码：30_00134686
- 类别：ch
- 出版时间：1 February 2006
- 卷：51
- 期：10
- 页码：1905-1916
- 文件大小：274 K
摘要
Recent progress in the ab initio quantum chemistry study of cathode oxygen reduction on fuel cell catalysts is reviewed with emphasis on density functional theory and ab initio molecular dynamics methods. The capabilities of these methods are illustrated using examples of oxygen adsorption on transition metals and alloys, and the reduction mechanism. Ab initio studies can calculate adsorption geometry, energy, the dissociation energy barrier, reversible potential, activation energy, and potential dependant properties for elementary electron transfer steps. Even though ab initio study in this field is still at an early stage, it has already demonstrated its predictive ability in the trend of adsorption energy on transition metals and alloys, and illustrated its potential in identifying better electrocatalysts.