Rational design of nanoscale stabilized oxide catalysts for OER with OC22.

The efficiency of H production water electrolysis is limited by the sluggish oxygen evolution reaction (OER). As such, significant emphasis has been placed upon improving the rate of OER through the anode catalyst. More recently, the Open Catalyst 2022 (OC22) framework has provided a large dataset of density functional theory (DFT) calculations for OER intermediates on the surfaces of oxides.

Screening and Discovery of Metal Compound Active Sites for Strong and Selective Adsorption of N in Air.

Photocatalytic nitrogen fixation has the potential to provide a greener route for producing nitrogen-based fertilizers under ambient conditions. Computational screening is a promising route to discover new materials for the nitrogen fixation process, but requires identifying "descriptors" that can be efficiently computed. In this work, we argue that selectivity toward the adsorption of molecular nitrogen and oxygen can act as a key descriptor.

Perspectives on the Competition between the Electrochemical Water and N Oxidation on a TiO(110) Electrode.

The electrochemical nitrogen oxidation reaction (NOR) has recently drawn attention due to promising experimental and theoretical results. It provides an alternative, environmentally friendly route to directly synthesize nitrate from N(g). There is to date a limited number of investigations focused on the electrochemical NOR.

The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania.

Photo-catalytic fixation of nitrogen by titania catalysts at ambient conditions has been reported for decades, yet the active site capable of adsorbing an inert N molecule at ambient pressure and the mechanism of dissociating the strong dinitrogen triple bond at room temperature remain unknown. In this work in situ near-ambient-pressure X-ray photo-electron spectroscopy and density functional theory calculations are used to probe the active state of the rutile (110) surface. The experimental results indicate that photon-driven interaction of N and TiO is observed only if adventitious surface carbon is present, and computational results show a remarkably strong interaction between N and carbon substitution (C*) sites that act as surface-bound carbon radicals.