Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Efficient solar fuel production is indispensable for achieving a sustainable and carbon-
neutral society. Photoelectrochemical (PEC) water splitting provides a promising technique …

The ability to engineer a photoelectrode surface is pivotal for optimizing the properties of any
photoelectrode used for solar fuel production. Altering crystal facets exposed on the surface …

Bismuth vanadate (BiVO4) is a widely studied oxide in solar water splitting, known for its
ease of synthesis, high charge extraction yields, and advantageous band alignment with …

TiO2 is a relevant catalytic material, and its chemistry in aqueous environment is a
challenging aspect to address. Also, the morphology of TiO2 particles at the nanoscale is …

Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical
and computational approaches are essential to interpret experimental data and provide the …

We present a combined computational and experimental study of the adsorption of water on
the Mo-doped BiVO4 (010) surface, revealing how excess electrons influence the …

Since their first appearance, electrode potential/solution pH charts (Pourbaix diagrams)
have served as a general framework for the analysis of material corrosion in aqueous …

Halide double perovskites have gained significant interest as promising materials in
optoelectronic applications. Their relatively soft structure allows deformations that can …

We develop a unified theoretical framework encompassing one-body and many-body forms
of self-interaction. We find an analytic expression for both the one-body and the many-body …