Influence of Co Doping on Copper Nanoclusters for CO2 Electroreduction
Guilherme R Nascimento1, Marionir M C B Neto1, Juarez L F Da Silva2
1Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil.
ACS Omega
|December 2, 2024
Summary
Cobalt doping in copper nanoclusters enhances carbon dioxide electroreduction, favoring methane and methanol production over carbon monoxide. This doping strategy offers a promising pathway for advanced CO2 conversion catalysts.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Copper (Cu) is a key catalyst for carbon dioxide (CO2) electroreduction, but its performance can be limited.
- Substitutional doping in metal nanoclusters (NCs) is a strategy to enhance catalytic activity, though atomistic mechanisms are not fully understood.
Purpose of the Study:
- To investigate the impact of cobalt (Co) substitution doping in a Cu55 nanocluster (NC) on the electroreduction of CO2.
- To elucidate the atomistic effects of Co doping on catalytic performance and reaction pathways.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- The computational hydrogen electrode (CHE) model was utilized to simulate electrochemical conditions.
Main Results:
- Cobalt substitution in Cu55 NCs is energetically favorable and significantly alters the electronic structure, notably introducing a peak near the Fermi level.
- Doping increases adsorption strength for reaction intermediates and modifies adsorption site preferences.
- Co doping suppresses carbon monoxide (CO) formation, promoting more reduced products like methane and methanol.
- The catalyst is resistant to hydroxyl (OH) poisoning, but hydrogen production is enhanced, indicating a competing reaction.
Conclusions:
- Cobalt doping in Cu55 NCs is a viable strategy to tune CO2 electroreduction selectivity towards valuable reduced products.
- Understanding the electronic and adsorption effects of dopants is crucial for designing efficient CO2 reduction catalysts.
- While promoting desired products, the enhanced hydrogen evolution reaction needs consideration in practical applications.
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