The organic–inorganic hybrid perovskite CH3NH3PbI3 is a novel light harvester, which can
greatly improve the solar-conversion efficiency of dye-sensitized solar cells. In this article, a …

Adsorption is an essential phenomenon in surface science and is closely related to many
applications such as catalysis, sensors, energy storage, biomedical applications and so on …

Nickel phosphides (Ni x P y) are a class of materials that are made out of earth abundant
elements and have shown relatively high hydrogen evolution reaction (HER) activity. Here …

The activity of Ni2P catalysts for the hydrogen evolution reaction (HER) is currently limited by
strong H adsorption at the Ni3-hollow site. We investigate the effect of surface nonmetal …

Theoretical investigations and computational studies have notoriously contributed to the
development of our understanding of heterogeneous catalysis during the last decades …

A detail study was performed to get deeper understanding of fluorination impact on
intermolecular coupling and intermolecular interactions. Results showed that fluorine …

A widely used adsorption energy scaling relation between OH* and OOH* intermediates in
the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), has previously …

Optimizing catalysts for the hydrogen evolution reaction (HER) is a critical step toward the
efficient production of H2 (g) fuel from water. It has been demonstrated experimentally that …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

An investigation of the energetics and dynamics properties of sodium adsorption on
graphyne and graphdiyne has been carried out by first-principles calculations. Graphyne …