Two-dimensional forms of robust CO2 reduction photocatalysts

Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya, Tathagata Biswas, Kristin A. Persson
2020 npj 2D Materials and Applications  
Photoelectrocatalysts that use sunlight to power the CO 2 reduction reaction will be crucial for carbon-neutral power and energyefficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, and efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, and potential for heterostructuring, providing a fresh landscape of candidate catalysts.
more » ... m a set of promising bulk CO 2 reduction photoelectrocatalysts, we screen for candidate monolayers of these materials, then study their catalytic feasibility and suitability. For stable monolayer candidates, we verify the presence of visible-light band gaps, check that band edges can support CO 2 reduction, determine exciton binding energies, and compute surface reactivity. We find visible light absorption for SiAs, ZnTe, and ZnSe monolayers, and that due to a lack of binding, CO selectivity is possible. We thus identify SiAs, ZnTe, and ZnSe monolayers as targets for further investigation, expanding the chemical space for CO 2 photoreduction candidates. npj 2D Materials and Applications (2020) 4:24 ; https://doi.org/10.1038/s41699-020-0154-y RESULTS Workflow To probe the diversity of 2D structure types for each compound and investigate the feasibility of CO 2 reduction, we devise a computational workflow (see Fig. 1 ). Conceptually, the workflow Published in partnership with FCT NOVA with the support of E-MRS 1234567890():,; S.B. Torrisi et al. npj 2D Materials and Applications (2020) 24 Published in partnership with FCT NOVA with the support of E-MRS 1234567890():,; npj 2D Materials and Applications (2020) 24 Published in partnership with FCT NOVA with the support of E-MRS npj 2D Materials and Applications (2020) 24 Published in partnership with FCT NOVA with the support of E-MRS
doi:10.1038/s41699-020-0154-y fatcat:jngbrykrdzdnnof4wm3cog2syu