Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation

Abstract

Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes hasattracted remarkable interest from scientists around the world. In such processes, due to its electronicproperties, Ag3PO4is one of the most important semiconductors. This work delves into thephotocatalytic activity, stability, and reactivity of Ag3PO4surfaces by comparing plane waves withprojector augmented wave and localized Gaussian basis set simulations, at the atomic level. The resultsindicate that the (110) surface, in agreement with previous experimental reports, displays the mostsuitable characteristics for photocatalytic activity due to its high reactivity,i.e.the presence of a largeamount of undercoordinated Ag cations and a high value work function. Beyond the innovative results,this work shows a good synergy between both kinds of DFT approaches.