Two-Dimensional Forms of Robust CO2 Reduction Photocatalysts
Abstract
Novel photoelectrocatalysts that use sunlight to power the CO2 reduction reaction will be crucial for carbon-neutral power and energy-efficient 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. From a set of promising bulk CO2 reduction photoelectrocatalysts, we screen for candidate mono-layers 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 CO2 reduction, determine exciton binding energies, and compute surface reactivity. We find for SiAs, ZnTe, and ZnSe monolayers, visible light absorption is possible, and reaction selectivity biases towards CO production. We thus identify SiAs, ZnTe, and ZnSe monolayers as targets for further investigation, expanding the chemical space for CO2 photoreduction.
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