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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction
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Rational Design of Pt3Ni Surface Structures for the Oxygen Reduction Reaction

机译：Pt3Ni氧还原反应表面结构的合理设计

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摘要

A cluster expansion approach has been used to investigate the relationship between surface structures of Pt3Ni alloy catalysts and their catalytic activity. With the help of this approach, we have constructed a direct bridge between the atomic structure and catalytic properties of Pt-Ni catalysts at a variety of compositions and chemical environments. We predict that Pt3Ni(111) surfaces have substantial subsurface disorder, and as a result, the ORR activity of different surface sites varies by approximately 3 orders of magnitude. Using this model, we identify a Pt3Ni(111) surface with a multilayer Pt skin that is predicted to maximize catalytic activity and predict the conditions under which a Pt3Ni surface should be synthesized to realize high catalytic activity.
机译：簇扩展方法已被用于研究Pt3Ni合金催化剂的表面结构与其催化活性之间的关系。借助这种方法，我们在各种组成和化学环境下，在Pt-Ni催化剂的原子结构和催化性能之间建立了直接的桥梁。我们预测，Pt3Ni（111）表面具有明显的亚表面紊乱，因此，不同表面位点的ORR活性相差约3个数量级。使用此模型，我们确定了具有多层Pt蒙皮的Pt3Ni（111）表面，该表面可以最大程度地提高催化活性，并可以预测合成Pt3Ni表面以实现高催化活性的条件。

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