Understanding of Electrochemical Mechanisms for CO2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)

Neng Li, Xingzhu Chen, Wee Jun Ong, Douglas R. Macfarlane, Xiujian Zhao, Anthony K. Cheetham, Chenghua Sun

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193 Citations (Scopus)


Two-dimensional (2D) transition-metal (groups IV, V, VI) carbides (MXenes) with formulas M3C2 have been investigated as CO2 conversion catalysts with well-resolved density functional theory calculations. While MXenes from the group IV to VI series have demonstrated an active behavior for the capture of CO2, the Cr3C2 and Mo3C2 MXenes exhibit the most promising CO2 to CH4 selective conversion capabilities. Our results predicted the formation of OCHO and HOCO radical species in the early hydrogenation steps through spontaneous reactions. This provides atomic level insights into the computer-aided screening for high-performance catalysts and the understanding of electrochemical mechanisms for CO2 reduction to energy-rich hydrocarbon fuels, which is of fundamental significance to elucidate the elementary steps for CO2 fixation.

Original languageEnglish
Pages (from-to)10825-10833
Number of pages9
JournalACS Nano
Issue number11
Publication statusPublished - 28 Nov 2017


  • CO capture and conversion
  • density functional theory
  • electrochemical mechanisms
  • MXene
  • transition-metal carbides

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