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Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?
(American Chemical Society, 2023)
Incorporating solvent–adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. ...
Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices
(American Chemical Society, 2023-04)
Electrocatalytic reduction of oxidized nitrogen compounds (NOx) promises to
help rebalance the nitrogen cycle. It is widely accepted that nitrate reduction to NH4+/NH3
involves NO as an intermediate, and NO hydrogenation ...
Elucidating the Structure of Ethanol-Producing Active Sites at Oxide-Derived Cu Electrocatalysts
(ACS, 2020-08-21)
The discovery of oxide-derived copper catalysts for CO2 electroreduction is an outstanding advance in the field of electrocatalysis. Their low overpotentials and improved selectivity towards C2 products make them unique. ...
Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
(RSC, 2020-03-09)
Thermodynamic analysis of the oxygen evolution reaction (OER) hints toward an intrinsic overpotential caused by the nonoptimal adsorption-energy scaling relation between OH and OOH. Consequently, nowadays it is a widely ...
A general but still unknown characteristic of active oxygen evolution electrocatalysts
(Royal Society of Chemistry, 2023-04)
The unsatisfactory electrocatalysis of the oxygen evolution reaction (OER) is a major hurdle for the sustainable production of hydrogen using water electrolyzers. Besides, most state-of-the-art catalysts are based on ...
Minimum conditions for accurate modeling of urea production via co-electrolysis
(Nature, 2023)
Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes are still ...