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 …

The field of single-atom catalysis (SAC) has expanded greatly in recent years. While there
has been much success develo** new synthesis methods, a fundamental disconnect …

The catalytic activity of metals supported on oxides depends on their charge and oxidation
state. Yet, the determination of the degree of charge transfer at the interface remains elusive …

Atomic force microscopy (AFM) was introduced in 1986 and has since made its way into
surface science, nanoscience, chemistry, biology, and material science as an imaging and …

Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

Water adsorption and dissociation processes on pristine low-index TiO2 interfaces are
important but poorly understood outside the well-studied anatase (101) and rutile (110). To …

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 …

Photocatalysis and photoelectrocatalysis are promising ways in the utilization of solar
energy. To address the low efficiency of photocatalysts and photoelectrodes, in‐depth …

We present a theoretical framework to describe polarons from first principles within a many-
body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we …

We develop a formalism and a computational method to study polarons in insulators and
semiconductors from first principles. Unlike in standard calculations requiring large …