Abstract
The photocatalytic conversion of the greenhouse gas CO2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for renewable generation of energy. Major advancements have been made in improving the efficiencies and product selectiveness of currently known CO2 reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO2 reduction. We report here the largest CO2 photocathode search to date, starting with 68860 candidate materials, using a rational first-principles computation-based screening strategy to evaluate synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure with fuel synthesis. The results confirm the observation of the literature that few materials meet the stringent CO2 photocathode requirements, with only 52 materials meeting all requirements. The results are well validated with respect to the literature, with 9 of these materials having been studied for CO2 reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.
Highlights
The photocatalytic conversion of the greenhouse gas CO2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for renewable generation of energy
The resulting photocathode screening pipeline, which is specific to CO2 reduction but not to any particular fuel, is shown in Fig. 2 and is composed of six intrinsic property-based screening criteria
We have performed the largest exploratory search, covering 68,860 materials, for CO2 reduction photocathodes with targeted intrinsic properties, including corrosion resistance, and identified 39 new materials which have never been reported for this functionality before
Summary
The photocatalytic conversion of the greenhouse gas CO2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for renewable generation of energy. Major advancements have been made in improving the efficiencies and product selectiveness of currently known CO2 reduction electrocatalysts, materials discovery is needed to enable economically viable, industrial-scale CO2 reduction. We report here the largest CO2 photocathode search to date, starting with 68860 candidate materials, using a rational first-principles computation-based screening strategy to evaluate synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure with fuel synthesis. We aim to accelerate materials innovation by performing the largest photocatalyst search to date[2,3,4], starting with 68,860 materials, and screening for the electronic state as well as electrochemical stability of the candidate materials, to identify 43 new photocathode materials for CO2 reduction. Recent advances in available computing power have facilitated large-scale and predictive first-principles simulations of materials properties through open-source computational databases[5,6,7,8]
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