Liu Yulu, Li Hao, Cen Wanglai, Li Jianjun, Wang Zhengming, Henkelman Graeme
College of Architecture and Environment, Sichuan University, P. R. China.
Phys Chem Chem Phys. 2018 Mar 14;20(11):7508-7513. doi: 10.1039/c7cp08578h.
In this study, we used DFT calculations to investigate the bi-functional nature of Cu-based alloy nanoclusters (NCs) supported on CeO(111) for CO oxidation. More specifically, we studied the reaction pathways on CuPt and CuRhvia the O associative (OCOO) and dissociative mechanisms. We find that CO oxidation on CuPt proceeds via the O dissociation pathway, while CuRh prefers the OCOO mechanism. Combined with our previous results on CuAu, we find that bi-functional CO oxidation on Cu-based alloys follows a Brønsted-Evans-Polanyi relationship, which provides a useful metric for the design of bi-functional alloyed catalysts.
在本研究中，我们使用密度泛函理论（DFT）计算来研究负载在CeO(111)上的铜基合金纳米团簇（NCs）用于CO氧化的双功能性质。更具体地说，我们通过O缔合（OCOO）和解离机制研究了CuPt和CuRh上的反应途径。我们发现CuPt上的CO氧化通过O解离途径进行，而CuRh更倾向于OCOO机制。结合我们之前关于CuAu的结果，我们发现铜基合金上的双功能CO氧化遵循布朗斯特-埃文斯-波拉尼关系，这为双功能合金催化剂的设计提供了一个有用的指标。
