双金属片
水煤气变换反应
催化作用
一氧化碳
密度泛函理论
合金
材料科学
电催化剂
化学工程
纳米线
纳米技术
化学
计算化学
物理化学
电化学
冶金
电极
有机化学
工程类
作者
Hong Zhang,Xuelong Wang,Anatoly I. Frenkel,Ping Liu
摘要
Bimetallic alloys have attracted considerable attention due to the tunable catalytic activity and selectivity that can be different from those of pure metals. Here, we study the superior catalytic behaviors of the Pt3Ni nanowire (NW) over each individual, Pt and Ni NWs during the reverse Water Gas Shift (rWGS) reaction, using density functional theory. The results show that the promoted rWGS activity by Pt3Ni strongly depends on the ensemble effect (a particular arrangement of active sites introduced by alloying), while the contributions from ligand and strain effects, which are of great importance in electrocatalysis, are rather subtle. As a result, a unique Ni–Pt hybrid ensemble is observed at the 110/111 edge of the Pt3Ni NW, where the synergy between Ni and Pt sites is active enough to stabilize carbon dioxide on the surface readily for the rWGS reaction but moderate enough to allow for the facile removal of carbon monoxide and hydrogenation of hydroxyl species. Our study highlights the importance of the ensemble effect in heterogeneous catalysis of metal alloys, enabling selective binding–tuning and promotion of catalytic activity.
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