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Rational Design of Dual-Atom Catalysts for Electrochemical CO₂ Reduction to C₁ and C₂ Products with High Activity and Selectivity: A Density Functional Theory Study.

ABSTRACT: Carbon dioxide (CO₂) electroreduction using renewable energy provides a sustainable solution to mitigate greenhouse effects and achieve carbon neutrality. Developing high-performance electrocatalysts for the CO₂ reduction reaction (CO₂RR) is key to promoting such a technology. Herein, we systematically explored the CO₂RR catalytic activity of 325 dual-metal-site catalysts (DMSCs) through density functional theory (DFT) calculations. Among them, the Sc/Tc DMSC is particularly advantageous for HCOOH, CH₄, and CH₃CH₂OH production, with limiting potentials of -0.45 V, -0.45 V, and -0.46 V, respectively. The Ti/Rh DMSC can selectively convert CO₂ to CH₃CH₂OH at ultralow overpotentials (

SUBMITTER: Bai Z

PROVIDER: S-EPMC11869162 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature

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Rational Design of Dual-Atom Catalysts for Electrochemical CO₂ Reduction to C₁ and C₂ Products with High Activity and Selectivity: A Density Functional Theory Study.

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Rational Design of Dual-Atom Catalysts for Electrochemical CO2 Reduction to C1 and C2 Products with High Activity and Selectivity: A Density Functional Theory Study.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Rational Design of Dual-Atom Catalysts for Electrochemical CO₂ Reduction to C₁ and C₂ Products with High Activity and Selectivity: A Density Functional Theory Study.