In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

A simultaneously accurate and computationally efficient parametrization of the potential
energy surface of molecules and materials is a long-standing goal in the natural sciences …

Active and stable electrocatalysts for the oxygen evolution reaction are required to produce
hydrogen from water using renewable electricity. Here we report that incorporating Mn into …

Develo** active single-atom-catalyst (SAC) for alkaline hydrogen evolution reaction
(HER) is a promising solution to lower the green hydrogen cost. However, the correlations …

Single-atom catalysts provide an effective approach to reduce the amount of precious metals
meanwhile maintain their catalytic activity. However, the sluggish activity of the catalysts for …

Catalysts based on platinum group metals have been a major focus of the chemical industry
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …

Modifying Pt surfaces by foreign metals with a higher oxophilicity is a promising approach to
improve the kinetics of hydrogen evolution and oxidation reactions. The role of foreign …

Identifying the dynamic structure of heterogeneous catalysts is crucial for the rational design
of new ones. In this contribution, the structural evolution of Fe (0) catalysts during CO2 …

Fe-containing transition-metal (oxy) hydroxides are highly active oxygen-evolution reaction
(OER) electrocatalysts in alkaline media and ubiquitously form across many materials …