Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

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.

Renewable electricity storage using electrolysis

“…Given the complexity of this problem, there is a need for better spectroscopic probes and microscopies that can characterize the structure of the electrocatalytic sites. Systematic high-throughput screening guided by computation and machine learning are also emerging as effective means of attacking electrocatalytic problems of this nature (38).…”

Unique S-scheme heterojunctions in self-assembled TiO2/CsPbBr3 hybrids for CO2 photoreduction

“…he depletion of fossil fuels and continuous CO 2 emissions have caused emerging global energy and environmental crises [1][2][3][4][5] . The photoreduction of CO 2 into renewable fuels with solar energy is recognized as a potential solution to solve above issues [6][7][8][9][10] . As a chemically inert, nontoxic and earthabundant photocatalyst, TiO 2 is supposed to be proverbially utilized for CO 2 photoreduction [11][12][13] .…”

Strategies for Designing Nanoparticles for Electro‐ and Photocatalytic CO2 Reduction

“…However, the efficiency and stability of these materials are much lower than those of Cd‐based catalysts . Using computation‐based screening, rutile and anatase TiO 2 , cubic SrTiO 3 , CeO 2 , NaTaO 3 , 2 H MoSe 2 , WSe 2 , and zinc‐blende ZnTe and ZnSe were validated as candidates to satisfy these prerequisites . For each composition, synthesis, optical characterization, and in‐depth study of exciton kinetics require study.…”