2021
DOI: 10.1021/acs.jpcc.0c10603
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Discovering Effective Descriptors for CO2 Electroreduction to Predict the Catalysts with Different Selectivity

Abstract: Electroreduction is a promising approach to transform CO2, a greenhouse gas, into valuable hydrocarbons and could help mitigate the global warming effect. However, the high overpotential associated with known catalysts prohibits the adoption of CO2 electroreduction at the industrial scale. Finding an efficient catalyst is the key to overcome this hurdle. Understanding the factors that influence activity and selectivity is an essential step in systematically searching for efficient catalysts, and effective desc… Show more

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Cited by 4 publications
(3 citation statements)
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“…Based on density functional theory (DFT) calculations, several different descriptors have been constructed to screen catalysts for a variety of catalytic reaction systems. For the CO 2 RR, Peterson and Nørskov found that the adsorption energies of *CO and *OH can be used as descriptors to predict the activity of catalysts. However, these descriptors are based on the adsorption energies of the specific intermediate species.…”
Section: Introductionmentioning
confidence: 99%
“…Based on density functional theory (DFT) calculations, several different descriptors have been constructed to screen catalysts for a variety of catalytic reaction systems. For the CO 2 RR, Peterson and Nørskov found that the adsorption energies of *CO and *OH can be used as descriptors to predict the activity of catalysts. However, these descriptors are based on the adsorption energies of the specific intermediate species.…”
Section: Introductionmentioning
confidence: 99%
“…Reproduced with permission. [173] Copyright 2021, American Chemical Society. A possible mechanism for the formation of the selective C2+ products in the electrochemical CO 2 RR using the etched Cu-Al electrode.…”
Section: Reduction Of Co 2 To Hydrocarbonsmentioning
confidence: 99%
“…Liu et al proposed the C monomer mobility and the CO 2 /CO adsorption energy are two effective descriptors (Figure 17d ). [ 173 ] Using the two descriptors, they further analyze a variety of alloy catalysts and identify which one may be most effective at eliminating CO 2 from the atmosphere.…”
Section: Advanced Electrocatalysts For Cathodic Reactionsmentioning
confidence: 99%