We resolve the long-standing controversy about the first step of the CO2 electroreduction to
fuels in aqueous electrolytes by providing direct spectroscopic evidence that the first …

Single-atom catalysts offer maximal atom utilization efficiencies and high-electronegativity
heteroatoms play a crucial role in coordinating reactive single metal atoms to prevent …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

Abstract We conducted Density Functional Theory calculations to investigate a class of
materials with the goal of enabling nitrogen activation and electrochemical ammonia …

Density functional theory calculations are used to elucidate the mechanism of the nitrogen
reduction reaction (NRR) in an electrochemical double layer on the Ru (0001) electrode …

The methodology for atomic scale calculations of electrocatalysis in order to identify
mechanisms and estimate reaction rates is reviewed. These include:(1) the application of an …

Electrides, with their excess electrons distributed in crystal cavities playing the role of
anions, exhibit a variety of unique properties that make these materials desirable for many …

Using density functional theory calculations, we propose that the exposed Ga atom in a two-
dimensional defective gallium selenide monolayer (V-GaSe) can display a good dinitrogen …

Electron transfer from a metal surface to a molecule is very important at the gas–surface
interface, which can lead to electron-mediated energy transfer during molecular scattering …

The CO 2 reduction reaction on Ag in the presence of surface plasmons are of strong
interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are …