Zhang P, Xiao B B, Hou X L, Zhu Y F, Jiang Q
1] Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China [2] Institute for Advanced Materials, and School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China.
Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China.
Sci Rep. 2014 Jan 22;4:3821. doi: 10.1038/srep03821.
The large-scale practical application of fuel cells cannot come true if the high-priced Pt-based electrocatalysts for oxygen reduction reaction (ORR) cannot be replaced by other efficient, low-cost, and stable electrodes. Here, based on density functional theory (DFT), we exploited the potentials of layered SiC sheets as a novel catalyst for ORR. From our DFT results, it can be predicted that layered SiC sheets exhibit excellent ORR catalytic activity without CO poisoning, while the CO poisoning is the major drawback in conventional Pt-based catalysts. Furthermore, the layered SiC sheets in alkaline media has better catalytic activity than Pt(111) surface and have potential as a metal-free catalyst for ORR in fuel cells.
如果用于氧还原反应（ORR）的高价铂基电催化剂不能被其他高效、低成本且稳定的电极所取代，燃料电池的大规模实际应用就无法实现。在此，基于密度泛函理论（DFT），我们探索了层状碳化硅片作为一种新型ORR催化剂的潜力。从我们的DFT结果可以预测，层状碳化硅片表现出优异的ORR催化活性且不会发生CO中毒，而CO中毒是传统铂基催化剂的主要缺点。此外，层状碳化硅片在碱性介质中比Pt(111)表面具有更好的催化活性，并且有潜力作为燃料电池中ORR的无金属催化剂。
