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.