Cu-based catalysts currently offer the most promising route to actively and selectively
produce value-added chemicals via electrochemical reduction of CO 2 (eCO 2 R); yet further …

The energy density of ruthenia (RuO 2) pseudocapacitor electrodes is critically dependent
on their surface structure. To understand this dependence, we simulate the electrochemical …

Interfacial electrochemistry and photo (electro) catalysis are key processes that convert the
energy of photons or electrons to chemical bonds in many energy conversion and storage …

We study the factors that affect the photoactivity of silicon electrodes for the water-splitting
reaction using a self-consistent continuum solvation model of the solid-liquid interface. This …

This chapter discusses some of the recent advances made in the first principles modeling of
electrochemical catalysts. It also discusses the key development, namely the ability to …

Density functional theory (DFT) is widely used to predict the structures and properties of
nanoparticles (up to about 3 nm wide), but its direct applications to nanocatalysts of …