Koitz Ralph, Nørskov Jens K, Studt Felix
Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland.
Phys Chem Chem Phys. 2015 May 21;17(19):12722-7. doi: 10.1039/c5cp01384d.
Surfaces that efficiently catalyse the oxygen reduction reaction (ORR) are highly desirable for applications in energy utilization. Here, we computationally investigate the ORR on hexagonal boron nitride (h-BN) supported on Ni, Cu, and Co. We find a significant influence of the metal on the reaction energetics. In particular, h-BN/Cu is predicted to catalyse the ORR with a low overpotential, while on the other substrates the reaction is impeded by the formation of too stable surface hydroxyl species. Our results highlight trends in the reactivity of these heterostructures and may guide further rational design of O2-activating catalysts based on supported h-BN.
能够有效催化氧还原反应（ORR）的表面对于能源利用应用来说是非常理想的。在此，我们通过计算研究了负载在镍、铜和钴上的六方氮化硼（h-BN）上的ORR。我们发现金属对反应能量学有显著影响。特别是，预计h-BN/铜能以低过电位催化ORR，而在其他基底上，反应会因形成过于稳定的表面羟基物种而受到阻碍。我们的结果突出了这些异质结构的反应活性趋势，并可能为基于负载型h-BN的O2活化催化剂的进一步合理设计提供指导。
