This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

Advances in the field of electrocatalysis over the past several decades have been driven
both by improvements in fundamental techniques for probing the solid–liquid …

Designing platinum (Pt)-based formic acid oxidation reaction (FAOR) catalysts with high
performance and high selectivity of direct dehydrogenation pathway for direct formic acid …

The Tafel equation is of fundamental importance in electrochemical kinetics, formulating a
quantitative relation between the current and the applied electrochemical potential. The …

Density functional theory calculations are potentially useful for both understanding the
activity of experimentally tested catalysts and screening for new catalyst materials. For …

Density functional theory (DFT) was used to determine the potential-dependent reaction free
energies and activation barriers for several reaction paths of carbon dioxide (CO 2) …

Formic acid as a natural biomass and a CO2 reduction product has attracted considerable
interest in renewable energy exploitation, serving as both a promising candidate for …

Facile production of hydrogen at room temperature is an important process in many areas
including alternative energy. In this Communication, a potent boron-doped Pd nanocatalyst …

The fundamental understanding and precise control of catalytic sites are challenging yet
essential to explore advanced electrocatalysts for the formic acid oxidation reaction (FAOR) …

Formic acid is a liquid, safe, and energy-dense carrier for fuel cells. Above all, it can be
sustainably produced from the electroreduction of CO2. The formic acid market is currently …