Reactivity of surface oxygen vacancy sites and frustrated Lewis acid-base pairs of In 2 O 3 catalysts in CO 2 hydrogenation.

The effects of oxygen vacancy (V O ) formation energy and surface frustrated Lewis acid-base pairs (SFLPs) on the CO 2 hydrogenation activity of In 2 O 3 catalysts were studied using density functional theory calculations. The V O formation energy of 2.8-3.3 eV was found to favor HCOO formation, whereas the presence of SFLPs is conducive to CO formation.