Two-Dimensional Forms of Robust CO$_2$ Reduction Photocatalysts

• DOI: 10.48550/arxiv.1912.09545
• Publication Date: 2019-01-01
• Authors: Steven B. Torrisi; Arunima K. Singh; Joseph H. Montoya; Tathagata Biswas; Kristin A. Persson
• Keywords: Chemical Physics (physics.chem-ph); Condensed Matter - Materials Science; Materials engineering; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Materials Engineering; Computational Physics (physics.comp-ph); 7. Clean energy; 01 natural sciences; 0104 chemical sciences; Engineering; Physics - Chemical Physics; Electronics; Sensors and Digital Hardware; sensors and digital hardware; Physics - Computational Physics

Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral and energy-efficient industrial processes. Scalable must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, potential heterostructuring, providing fresh landscape candidate catalysts. From promising bulk photoelectrocatalysts, we screen mono-layers these materials, then study their catalytic feasibility suitability. For stable monolayer candidates, verify presence visible-light band gaps, check edges support reduction, determine exciton binding energies, compute reactivity. We find SiAs, ZnTe, ZnSe monolayers, visible absorption is possible, selectivity biases towards CO production. thus identify monolayers targets further investigation, expanding chemical space photoreduction.