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Surface Restructuring of Cu-based Single-atom Alloy Catalysts under Reaction Conditions: The Essential Role of Adsorbates

Abstract

The stability and catalytic performance of single-atom alloy (SAA) structures under the reaction conditions of acetylene hydrogenation are thoroughly examined utilizing density functional theory (DFT) calculations. Four Cu-based alloys with stable SAA structures reported before, namely PdCu, PtCu, RhCu and NiCu alloys, are investigated here. We find that the SAA structures of PdCu and PtCu are stable during reaction, whilst the RhCu-SAA and NiCu-SAA structures are thermodynamically unstable upon acetylene adsorption and surface restructuring through the aggregation of Rh and Ni atoms on the surface may happen. It is also found that the over hydrogenation of ethylene is favored over all the structures of RhCu and NiCu alloys investigated. However, desorption of ethylene is favored over PdCu-SAA and PtCu-SAA surfaces, indicating that acetylene could be selectively hydrogenated to ethylene over these two surfaces, which is consistent with experimental observations reported in the literature. Our work provides new understandings on SAA surface structures under reaction conditions and their catalytic reaction performance upon aggregation of the doped metal atoms.

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Publication details

The article was received on 04 Apr 2017, accepted on 15 Jun 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02152F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Surface Restructuring of Cu-based Single-atom Alloy Catalysts under Reaction Conditions: The Essential Role of Adsorbates

    K. Yang and B. Yang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02152F

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