Inverse-designed semiconductor nanocatalysts for targeted CO reduction in water.

The most commonly used photocatalyst for CO reduction is TiO. However, this semiconductor material is far from being ideally suited for this purpose, owing to its inefficient energy harvesting (it absorbs in the UV), low reduction rates (it exhibits short carrier lifetimes), and lack of selectivity with respect to competing reactions (such as the nearly isoenergetic and kinetically more favourable water reduction). In this work we compile a wish-list of properties for the ideal photocatalyst (including high reaction selectivity, availability of multiple redox equivalents at one time, large contact area for CO adsorption with independently tunable band gap, and availability of electrons and holes at different locations on the surface for the two redox reactions to take place), and, using the principles of inverse design, we engineer a semiconductor nanostructure that not only meets all the necessary fundamental criteria to act as a catalyst for CO reduction, but also exhibits all the wish-list properties, as confirmed by our state-of-the-art atomistic semi-empirical pseudopotential modelling. The result is a potentially game-changing material.