Atomic-level insights into strain effect on p-nitrophenol reduction via Au@Pd core-shell nanocubes as an ideal platform

Y Cui and KB Ma and Z Chen and JL Yang and ZG Geng and J Zeng, JOURNAL OF CATALYSIS, 381, 427-433 (2020).

DOI: 10.1016/j.jcat.2019.11.023

Tuning the surface strain of metallic nanocrystals represents a powerful strategy to engineer their catalytic properties by altering the electronic structures. However, a clear and systematic understanding of strain effect in catalytic reactions is still lacking, which restricts the use of surface strain as a tool to enhance the catalytic property of such nanocrystals. Here we use Au@Pd core-shell nanocubes and Pd nanocubes as a well-defined platform to study the strain effect in the reduction of p-nitrophenol by NaBH4. The Au@Pd core-shell nanocubes exhibited lower apparent activation energy than Pd nanocubes in the reduction of p-nitrophenol. The combination of molecular dynamic simulations and density functional theory calculations revealed that the tensile strain on Au@Pd core-shell nanocubes boosted the catalytic activity by shifting up the d-band center and thus strengthening the adsorption of pnitrophenol. (C) 2019 Elsevier Inc. All rights reserved.

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