How to Assess and Predict Electrical Double Layer Properties. Implications for Electrocatalysis.

The electrical double layer (EDL) plays a central role in electrochemical energy systems, impacting charge transfer mechanisms and reaction rates. The fundamental importance of the EDL in interfacial electrochemistry has motivated researchers to develop theoretical and experimental approaches to assess EDL properties. In this contribution, we review recent progress in evaluating EDL characteristics such as the double-layer capacitance, highlighting some discrepancies between theory and experiment and discussing strategies for their reconciliation.

Influence of Alkali Metal Cations on the Oxygen Reduction Activity of PtY and PtGd Alloys.

Electrolyte species can significantly influence the electrocatalytic performance. In this work, we investigate the impact of alkali metal cations on the oxygen reduction reaction (ORR) on active PtGd and PtY polycrystalline electrodes. Due to the strain effects, Pt alloys exhibit a higher kinetic current density of ORR than pure Pt electrodes in acidic media.

Impact of Pt() Electrode Surface Structure on the Electrical Double Layer Capacitance.

The classical theory of the electrical double layer (EDL) does not consider the effects of the electrode surface structure on the EDL properties. Moreover, the best agreement between the traditional EDL theory and experiments has been achieved so far only for a very limited number of ideal systems, such as liquid metal mercury electrodes, for which it is challenging to operate with specific surface structures. In the case of solid electrodes, the predictive power of classical theory is often not acceptable for electrochemical energy applications, e.

Coupling nitrate capture with ammonia production through bifunctional redox-electrodes.

Nitrate is a ubiquitous aqueous pollutant from agricultural and industrial activities. At the same time, conversion of nitrate to ammonia provides an attractive solution for the coupled environmental and energy challenge underlying the nitrogen cycle, by valorizing a pollutant to a carbon-free energy carrier and essential chemical feedstock. Mass transport limitations are a key obstacle to the efficient conversion of nitrate to ammonia from water streams, due to the dilute concentration of nitrate.

A multi-reference poly-conformational method for design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands.

Background: This work presents a novel computational multi-reference poly-conformational algorithm for design, optimization, and repositioning of pharmaceutical compounds.

Methods: The algorithm searches for candidates by comparing similarities between conformers of the same compound and identifies target compounds, whose conformers are collectively close to the conformers of each compound in the reference set. Reference compounds may possess highly variable MoAs, which directly, and simultaneously, shape the properties of target candidate compounds.