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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. ...
Anodic and Cathodic Platinum Dissolution Processes Involve Different Oxide Species
(Wiley, 2023-08)
The degradation of Pt-containing oxygen reduction catalysts for fuel cell applications is strongly linked to the electrochemical surface oxidation and reduction of Pt. Here, we study the surface restructuring and Pt ...
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 ...
Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode
(American Chemical Society, 2023-01)
The Angstrom-scale space between graphene and its substrate provides an attractive playground for scientific exploration and can lead to breakthrough applications. Here, we report the energetics and kinetics of hydrogen ...
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 ...
Electrochemical hydrogenation of NO and CO: Differences and similarities from a computational standpoint
(Elsevier, 2023-12)
Electrolyzers can help in restoring the balance to the biogeochemical cycles of carbon and nitrogen while producing valuable chemical compounds. Before that happens on a global scale, various hurdles need to be overcome, ...
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 ...
The ABC of Generalized Coordination Numbers and Their Use as a Descriptor in Electrocatalysis
(Wiley, 2023-07)
The quest for enhanced electrocatalysts can be boosted by descriptor-based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute-force routines that comb ...