The most essential prerequisite for the hydrogen economy is sustainable hydrogen
production. The electrochemical hydrogen evolution reaction is a well-studied …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

A novel strategy to direct the oxygen reduction reaction to preferentially produce H2O2 is
formulated and evaluated. The approach combines the inertness of Au nanoparticles toward …

Platinum (Pt)-based materials are the first choice as the electrocatalyts for many
electrochemical reactions including those in fuel cells and electrolyzers due to their …

Pd–Au bimetallic catalysts often display enhanced catalytic activities and selectivities
compared with Pd-alone catalysts. This enhancement is often caused by two alloy effects, ie …

Despite the apparent simplicity of the hydrogen evolution reaction (HER) and the decades of
research into it, controversy remains in the literature regarding the identity of the active site …

During the past decade, electrocatalysis has attracted significant attention primarily due to
the increased interest in the development of new generations of devices for electrochemical …

Gold ([Xe] 4f 14 5d 10 6s 1) is one of the most ancient themes of investigation in science and
arts, and its renaissance now leads to an exponentially increasing number of publications …

Recent advances in the understanding of structural and electronic effects in heterogeneous
electrocatalysis are summarized. Typical examples are given illustrating how the knowledge …

We present the role of Pd ensembles in the selective direct synthesis of H2O2 from H2 and
O2 on a PdAu alloy surface based on periodic density functional theory calculations. Our …