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

  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},
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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Supported Bimetallic Trimers Fe2M@NG: Triple-Atom Catalysts for CO2 Electroreduction

Excessive accumulation of carbon dioxide in the atmosphere has become a serious environmental problem due to the increasing consumption of fossil fuels in modern society. Reasonably reducing CO2 in

CO2 activation at Au(110)-water interfaces: An ab initio molecular dynamics study.

The Bader charge analysis demonstrates that CO2 adsorption is activated by the first-electron transfer, forming the adsorbed CO2 - anion initiating the overall catalytic reaction.



Tuning Structural and Compositional Effects in Pd–Au Nanowires for Highly Selective and Active CO2 Electrochemical Reduction Reaction

CO2 electrochemical reduction is a promising technology to control the concentration of atmospheric CO2 and store renewable energy. However, it is extremely challenging to selectively produce

Reaction Mechanisms of Well-Defined Metal-N4 Sites in Electrocatalytic CO2 Reduction.

The theoretical calculations reveal that cobalt phthalocyanine exhibits the optimum activity for CO2 reduction to CO because of the moderate *CO binding energy at the Co site, which accommodates the *COOH formation and the *CO desorption.

Ensemble Effect in Bimetallic Electrocatalysts for CO2 Reduction.

Density functional theory calculations reveal that the Pd@Au electrocatalysts with atomically dispersed Pd sites possess lower energy barriers for activation of CO2 than pure Au and are also less poisoned by strongly binding *CO intermediates than pure Pd.

Pd-Ag Alloy Electrocatalysts for CO2 Reduction: Composition Tuning to Break Scaling Relationship.

Experimental and theoretical analysis further evidence that varying the composition of Pd1-xAgx alloys can effectively alter the electronic configurations, and consequently break the inherent scaling relationship of binding energy of different intermediates (*COOH and *CO).

Rational Design of a Hierarchical Tin Dendrite Electrode for Efficient Electrochemical Reduction of CO2.

Electrochemical analyses show that the reduced Sn electrode with abundant oxygen species effectively stabilizes a CO2 intermediate rather than the clean Sn surface, and consequently results in enhanced formate production in the CO2 reduction.

Structural Sensitivities in Bimetallic Catalysts for Electrochemical CO2 Reduction Revealed by Ag-Cu Nanodimers.

It is shown that tandem catalysis and electronic effects, both enabled by the addition of Ag to Cu in the form of segregated nanodomain within the same catalyst, synergistically account for an enhancement in the Faradaic efficiency for C2H4 by 3.4-fold and in the partial current density for CO2 reduction by 2-fold compared with the pure Cu counterpart.

Ultrathin Pd-Au Shells with Controllable Alloying Degree on Pd Nanocubes toward Carbon Dioxide Reduction.

A seed-mediated growth method to synthesize ultrathin Pd-Au alloy nanoshells with controllable alloying degree on Pd nanocubes with superior CO2ER performance, and may offer a general strategy for the synthesis of bimetallic NCs to explore the structure-activity relationship in catalytic reactions.