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Molecular Foundry

HIGHLIGHTSDi-Tungsten Carbide Driven Catalysis of CO2 Reduction
September 13, 2021

Scientific Achievement

Top: Electrocatalytic performance of transition metal carbides compared to gold and copper catalysts. a) CO2 reduction reaction current densities. b) CH4 formation densities.
Bottom: Minimum energy path from DFT calculations for electro-chemical CO2 conversion into CH4 on W2C nanoflake surfaces.

A team of Foundry staff and users discovered that W2C can produce methane from CO2 at the highest rate and efficiency yet reported for electrocatalytic CO2 reduction.

Significance and Impact

This work is the first demonstration of an earth-abundant, highly active catalyst that selectively produces hydrocarbons. It opens the door to low-cost, sustainable large-scale production of fuels from CO2.

Research Details

  • Di-transition metal carbides (W, Mo, Nb, V) exhibit catalytic activity greater than Au and selectivity greater than Cu, with W2C as the leader.
  • Density functional simulations reveal that key limiting steps: water dissociation, CO2 chemisorption, and C-O bond cleavage, are nearly spontaneous on W2C
Esmaeilirad, M., Baskin, A., Kondori, A. et al. Nat Commun 12, 5067 (2021). DOI: 10.1038/s41467-021-25295-y

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