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Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study

Dilan Tunçer (UGent) and Ali Can Kizilkaya
(2023) CATALYSTS. 13(11).
Author
Organization
Abstract
The conversion of carbon dioxide to fuels and chemicals is a promising long-term approach for mitigating CO2 emissions. Despite extensive experimental efforts, a fundamental understanding of the bimetallic catalytic structures that selectively produce the desired products is still lacking. Here, we report on a computational surface science approach into the effect of the Fe doping of Co(111) surfaces in relation to CO2 hydrogenation to C1 products. Our results indicate that Fe doping increases the binding strength of surface species but slightly decreases the overall catalytic activity due to an increase in the rate-limiting step of CO dissociation. FeCo(111) surfaces hinder hydrogenation reactions due to lower H coverages and higher activation energies. These effects are linked to the Lewis basic character of the Fe atoms in FeCo(111), leading to an increased charge on the adsorbates. The main effect of Fe doping is identified as the inhibition of oxygen removal from cobalt surfaces, which can be expected to lead to the formation of oxidic phases on bimetallic FeCo catalysts. Overall, our study provides comprehensive mechanistic insights related to the effect of Fe doping on the catalytic behavior and structural evolution of FeCo bimetallic catalysts, which can contribute to the rational design of bimetallic catalysts.
Keywords
Physical and Theoretical Chemistry, Catalysis, General Environmental Science, cobalt, iron, bimetallic catalysts, Fischer-Tropsch synthesis, carbon dioxide hydrogenation, Density Functional Theory, CO2 HYDROGENATION, MECHANISTIC INSIGHT, LIQUID FUELS, SURFACE, HYDROCARBONS, ADSORPTION, DESIGN, METHANE, POINTS

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MLA
Tunçer, Dilan, and Ali Can Kizilkaya. “Atomic-Scale Insights into Carbon Dioxide Hydrogenation over Bimetallic Iron–Cobalt Catalysts : A Density Functional Theory Study.” CATALYSTS, vol. 13, no. 11, 2023, doi:10.3390/catal13111390.
APA
Tunçer, D., & Kizilkaya, A. C. (2023). Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study. CATALYSTS, 13(11). https://doi.org/10.3390/catal13111390
Chicago author-date
Tunçer, Dilan, and Ali Can Kizilkaya. 2023. “Atomic-Scale Insights into Carbon Dioxide Hydrogenation over Bimetallic Iron–Cobalt Catalysts : A Density Functional Theory Study.” CATALYSTS 13 (11). https://doi.org/10.3390/catal13111390.
Chicago author-date (all authors)
Tunçer, Dilan, and Ali Can Kizilkaya. 2023. “Atomic-Scale Insights into Carbon Dioxide Hydrogenation over Bimetallic Iron–Cobalt Catalysts : A Density Functional Theory Study.” CATALYSTS 13 (11). doi:10.3390/catal13111390.
Vancouver
1.
Tunçer D, Kizilkaya AC. Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study. CATALYSTS. 2023;13(11).
IEEE
[1]
D. Tunçer and A. C. Kizilkaya, “Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study,” CATALYSTS, vol. 13, no. 11, 2023.
@article{01HRSK8J4TMCG78DJ2Z3KVHHN6,
  abstract     = {{The conversion of carbon dioxide to fuels and chemicals is a promising long-term approach for mitigating CO2 emissions. Despite extensive experimental efforts, a fundamental understanding of the bimetallic catalytic structures that selectively produce the desired products is still lacking. Here, we report on a computational surface science approach into the effect of the Fe doping of Co(111) surfaces in relation to CO2 hydrogenation to C1 products. Our results indicate that Fe doping increases the binding strength of surface species but slightly decreases the overall catalytic activity due to an increase in the rate-limiting step of CO dissociation. FeCo(111) surfaces hinder hydrogenation reactions due to lower H coverages and higher activation energies. These effects are linked to the Lewis basic character of the Fe atoms in FeCo(111), leading to an increased charge on the adsorbates. The main effect of Fe doping is identified as the inhibition of oxygen removal from cobalt surfaces, which can be expected to lead to the formation of oxidic phases on bimetallic FeCo catalysts. Overall, our study provides comprehensive mechanistic insights related to the effect of Fe doping on the catalytic behavior and structural evolution of FeCo bimetallic catalysts, which can contribute to the rational design of bimetallic catalysts.}},
  articleno    = {{1390}},
  author       = {{Tunçer, Dilan and Kizilkaya, Ali Can}},
  issn         = {{2073-4344}},
  journal      = {{CATALYSTS}},
  keywords     = {{Physical and Theoretical Chemistry,Catalysis,General Environmental Science,cobalt,iron,bimetallic catalysts,Fischer-Tropsch synthesis,carbon dioxide hydrogenation,Density Functional Theory,CO2 HYDROGENATION,MECHANISTIC INSIGHT,LIQUID FUELS,SURFACE,HYDROCARBONS,ADSORPTION,DESIGN,METHANE,POINTS}},
  language     = {{eng}},
  number       = {{11}},
  pages        = {{27}},
  title        = {{Atomic-scale insights into carbon dioxide hydrogenation over bimetallic iron–cobalt catalysts : a density functional theory study}},
  url          = {{http://doi.org/10.3390/catal13111390}},
  volume       = {{13}},
  year         = {{2023}},
}
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