"Get in Touch and Keep in Contact": Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi Nanoparticles
"Get in Touch and Keep in Contact": Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi Nanoparticles
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DOI：
10.1021/acscatal.6b00259
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发表时间：
2016-07-01
期刊：
影响因子：
12.9
通讯作者：
Baletto, Francesca
中科院分区：
文献类型：
--
作者：
Asara, Gian Giacomo;Oliver Paz-Borbon, Lauro;Baletto, Francesca
阐明形状、化学成分和催化活性之间的相互作用是合理设计纳米催化剂过程中的一项重要任务。我们利用第一性原理模拟研究了mgo负载的直径为1.5 nm的PtNi纳米合金对氧还原反应的活性。立方体形状的颗粒比类似大小的截短的八面体更活跃，合金化在催化活性上产生了与催化剂形态无关的定量改善。我们的研究结果为控制金属/氧化物界面的化学成分提供了一种实用的催化剂纳米工程配方。事实上，与氧化物载体接触的Ni原子降低了分子氧在不同吸附位点的结合能。
Elucidating the interplay between shape, chemical composition, and catalytic activity is an essential task in the rational nanocatalyst design process. We investigated the activity of MgO-supported PtNi nanoalloys of similar to 1.5 nm toward the oxygen reduction reaction using first-principles simulations. Cuboctahedral-shaped particles result to be more active than truncated octahedra of similar sizes, and alloying produces a quantitative improvement in the catalytic activity independent of the catalyst morphology. Our results suggest a practical recipe for catalyst nanoengineering controlling the chemical composition at the metal/oxide interface. Indeed, Ni atoms in contact with the oxide support reduce the binding energy of molecular oxygen at different adsorption sites.