Anna L. Garden

TL;DR: In this article, the authors report the development of new and cost-efficient catalysts, transition metal nitrides, which enable electrochemical reduction of molecular nitrogen to ammonia in aqueous media at ambient conditions with only a low applied bias.

TL;DR: A scheme is presented in which electronic structure calculations are used to screen for catalysts that are stable, active and selective towards N2 electro-reduction to ammonia, while at the same time suppressing the competing H2 evolution reaction.

TL;DR: Frequency and intensities of fundamental and overtone vibrational transitions in water and water dimer are calculated with use of different vibrational methods using correlation-corrected vibrational self-consistent-field theory and vibrational second-order perturbation theory and a harmonically coupled anharmonic oscillator local mode model including OH-stretching and HOH-bending local modes.

TL;DR: In this paper, the rate constant and mechanism of ammonia synthesis on a stepped ruthenium surface at typical industrial conditions were investigated using a recently developed functional utilizing Bayesian statistics.

TL;DR: The O-H stretching vibrational overtone spectrum of the water dimer has been calculated with the dimer modeled as two individually vibrating monomer units to investigate the level of ab initio and vibrational calculations necessary to produce accurate results when compared with experiment and to aid the detection of theWater dimer under atmospheric conditions.