Rational design and effective control of gold-based bimetallic electrocatalyst for boosting CO2 reduction reaction: a first-principles study.

@article{Guo2021RationalDA,
  title={Rational design and effective control of gold-based bimetallic electrocatalyst for boosting CO2 reduction reaction: a first-principles study.},
  author={Chen Guo and Tian Zhang and Xiaoqing Lu and Chi‐Man Lawrence Wu},
  journal={ChemSusChem},
  year={2021}
}
Electrochemical CO2 reduction reaction (CO2RR) is an effective strategy converting CO2 to value-added products. Au is regarded as an efficient catalyst for electrochemical reduction of CO2 to CO, and the introduction of Pd can tune CO2RR properties due to its strong affinity to CO. Herein, Au-Pd bimetallic electrocatalysts with different metal ratio were firstly investigated on CO2RR mechanism by using density functional theory. The Au monolayer over Pd substrate and single Pd atom on Au(111… 
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