標題: Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations
作者: Choi, YongMan
Lin, M. C.
Liu, Meilin
應用化學系分子科學碩博班
Institute of Molecular science
關鍵字: Solid oxide fuel cells;First-principles calculations;ABO(3)-type cathodes;Oxygen reduction;Ionic transport
公開日期: 1-三月-2010
摘要: The search for clean and renewable sources of energy represents one of the most vital challenges facing us today. Solid oxide fuel cells (SOFCs) are among the most promising technologies for a clean and secure energy future due to their high energy efficiency and excellent fuel flexibility (e.g., direct utilization of hydrocarbons or renewable fuels). To make SOFCs economically competitive, however, development of new materials for low-temperature operation is essential. Here we report our results on a computational study to achieve rational design of SOFC cathodes with fast oxygen reduction kinetics and rapid ionic transport. Results suggest that surface catalytic properties are strongly correlated with the bulk transport properties in several material systems with the formula of La(0.5)Sr(0.5)BO(2.75) (where B = Cr, Mn, Fe, or Co). The predictions seem to agree qualitatively with available experimental results on these materials. This computational screening technique may guide us to search for high-efficiency cathode materials for a new generation of SOFCs. (C) 2009 Published by Elsevier B.V.
URI: http://dx.doi.org/10.1016/j.jpowsour.2009.09.017
http://hdl.handle.net/11536/5786
ISSN: 0378-7753
DOI: 10.1016/j.jpowsour.2009.09.017
期刊: JOURNAL OF POWER SOURCES
Volume: 195
Issue: 5
起始頁: 1441
結束頁: 1445
顯示於類別:期刊論文


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  1. 000272058600022.pdf