Two-Dimensional Phases of Robust CO2 Reduction Photocatalysts*

Two-dimensional materials are increasingly popular for applications in catalysis due to useful properties like high surface area, differing surface reactivity from bulk counterparts, and their ability to be formed into nanostructures. This motivates our first-principles based study of the structure and electronic properties of 2D phases of several binary semiconductor materials which have been identified as promising CO2 reduction photocatalysts in the bulk [1]. Using van der Waals corrected functionals as well as HSE06, we identify suitable stable structures with reasonable band gaps for visible light absorption. Finally, we qualitatively evaluate the compounds' catalytic efficiency by computing the adsorption energy of reaction intermediates on each respective surface.


[1] A. Singh, J. Montoya, J. Gregoire, K. Persson; In prep.