The electrocatalytic conversion of CO2 to synthetic fuels is a promising avenue to a sustainable energy economy.  Platinum group transition metals are among the most efficient CO2 conversion catalysts known, but suffer from CO poisoning due to their large CO binding energy of around 1.5 eV.  Additionally, platinum catalysts also catalyze the competing hydrogen evolution reaction (HER), and their high cost prevents scalability.  Here we demonstrate with first-principles calculations that doped tungsten carbide (WC) can be an inexpensive and more efficient alternative.  We systematically screened a large number of transition metal dopants (Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Ir, Pt and Au) to identify compositions with decreased CO binding energy and HER activity, but comparable CO2 conversion activity.  The trends among the transition metals can be understood in terms of the electronic structure.  Our results can suit as a guideline for the synthesis of improved CO2 conversion catalysts.

Transition-metal doped tungsten carbide as a low-cost electrocatalysts for CO<sub>2</sub> reduction reaction

248th National Meeting (2014)

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Transition-metal doped tungsten carbide as a low-cost electrocatalysts for CO2 reduction reaction

Transition-metal doped tungsten carbide as a low-cost electrocatalysts for CO₂ reduction reaction