Mechanistic insights into water adsorption and dissociation on amorphous -based catalysts

Despite having defects, amorphous titanium dioxide ([Formula: see text]) have attracted significant scientific attention recently. Pristine, as well as various doped [Formula: see text] catalysts, have been proposed as the potential photocatalysts for hydrogen production. Taking one step further, in this work, the author investigated the molecular and dissociative adsorption of water on the surfaces of pristine and [Formula: see text] doped [Formula: see text] catalysts by using density functional theory with Hubbard energy correction (DFT+U). The adsorption energy calculations indicate that even though there is a relatively higher spatial distance between the adsorbed water molecule and the [Formula: see text] surface, pristine [Formula: see text] surface is capable of anchoring [Formula: see text] molecule more strongly than the doped [Formula: see text] as well as the rutile (1 1 0) surface. Further, it was found that unlike water dissociation on crystalline [Formula: see text] surfaces, water on pristine [Formula: see text] catalyst experience the dissociation barrier. However, this barrier reduces significantly when [Formula: see text] is doped with [Formula: see text], providing an alternative route for the development of an inexpensive and more abundant catalyst for water splitting.