articleACS Sustainable Chemistry & EngineeringJan 9, 2026Closed access

Rational Design of MXene-Supported Single-Atom Catalysts for Electrochemical CO 2 Reduction with Tunable Activity and Product Selectivity

YYYitong YinZSZhe SunMWMaohuai WangBLBo LiaoSCShoufu Cao

China University of Petroleum, East China · University of Calgary · +2 more institutions

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Abstract

The electrochemical CO2 reduction reaction (CO2RR) represents a promising pathway for the sustainable conversion of CO2 into energy-dense fuels and commodity chemicals, thereby contributing to carbon neutrality. Nevertheless, achieving simultaneously high catalytic activity and product selectivity remains a formidable challenge. Herein, a comprehensive first-principles investigation integrating density functional theory (DFT) and ab initio molecular dynamics (AIMD) was conducted to elucidate the structure–stability–reactivity correlations of transition metal (TM)-doped Mo2TiC2 single-atom catalysts (SACs) in the context of CO2RR. The results demonstrate that the efficient activation of CO2 originates from the…

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Topics
Keywords
  • Rational design
  • Selectivity
  • Catalysis
  • Density functional theory
  • Antibonding molecular orbital
  • Electrochemistry
  • Redistribution (election)
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