Design of Efficient Catalysts with Double Transition Metal Atoms on C2N Layer

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• 作者：Xiyu Li ; Wenhui Zhong ; Peng Cui ; Jun Li ; Jun Jiang
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2016
• 出版时间：May 5, 2016
• 年：2016
• 卷：7
• 期：9
• 页码：1750-1755
• 全文大小：438K
• 年卷期：0
• ISSN：1948-7185

文摘

Heterogeneous catalysis often involves molecular adsorptions to charged catalyst site and reactions triggered by catalyst charges. Here we use first-principles simulations to design oxygen reduction reaction (ORR) catalyst based on double transition metal (TM) atoms stably supported by 2D crystal C₂N. It not only holds characters of low cost and high durability but also effectively accumulates surface polarization charges on TMs and later deliveries to adsorbed O₂ molecule. The Co–Co, Ni–Ni, and Cu–Cu catalysts exhibit high adsorption energies and extremely low dissociation barriers for O₂, as compared with their single-atom counterparts. Co–Co on C₂N presents less than half the value of the reaction barrier of bulk Pt catalysts in the ORR rate-determining steps. These catalytic improvements are well explained by the dependences of charge polarization on various systems, which opens up a new strategy for optimizing TM catalytic performance with the least metal atoms on porous low-dimensional materials.