RuO2 Monolayer: A Promising Bifunctional Catalytic Material for Nonaqueous Lithium–Oxygen Batteries

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• 作者：Le Shi ; Ao Xu ; Tianshou Zhao
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 31, 2016
• 年：2016
• 卷：120
• 期：12
• 页码：6356-6362
• 全文大小：431K
• ISSN：1932-7455

文摘

Rutile RuO₂ has been widely regarded as an excellent catalyst for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in nonaqueous lithium–oxygen batteries and achieved superior performance, but the catalytic activity of RuO₂’s polymorph, RuO₂ monolayer, has been less studied. In this work, we study the catalytic activities of both rutile RuO₂ and RuO₂ monolayer for ORR and OER in the battery using density functional theory method. Computational results show that the RuO₂ monolayer exhibits a higher catalytic activity than the rutile RuO₂ does. More interestingly, it is found that during discharge a similar lattice structure between RuO₂ monolayer and Li₂O₂ {0001} surface can induce the formation of crystallized Li₂O₂ with the conductive {0001} surface exposed, whereas during charge the RuO₂ monolayer can attract the remaining Li₂O₂ to its surface spontaneously, thus maintaining the solid–solid reaction interface. Our results suggest that the RuO₂ monolayer is a promising catalytic material for nonaqueous lithium–oxygen batteries.