Density functional theory study of oxygen migration in molten carbonate
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- 作者：Xueling Leia ; b ; Kahla Hainesb ; Kevin Huangc ; Changyong Qinb ; qinc@benedict.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Solid oxide fuel cell ; Molten carbonate ; Oxygen reduction reaction ; Oxygen migration ; Density functional theory
- 刊名：Journal of Power Sources
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：305
- 期：Complete
- 页码：161-166
- 全文大小：1299 K
文摘
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The process of oxygen migration in MC has been examined using DFT.
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A cooperative “cogwheel” mechanism is proposed.
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The lower energy barriers indicate that oxygen transfer in MC is fairly easy.
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The results imply that ORR in MC modified cathodes is facilitated.