Unraveling the Relationship Between Exposed Surfaces and the Photocatalytic Activity of AgPO: an In-depth Theoretical Investigation

Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, AgPO is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of AgPO surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level. The results indicate that the (110) surface, in agreement with previous experimental reports, displays the most suitable characteristics for photocatalytic activity due to its high reactivity, the presence of a large amount 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.