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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. ...
Different promoting roles of ruthenium for the oxidation of primary and secondary alcohols on PtRu electrocatalysts
(Elsevier, 2021-06-17)
This study shows remarkably different features between the oxidation of secondary and primary C3-C5 alcohols. The oxidation of primary alcohols is controlled by the oxidative removal of blocking adsorbates, such as CO, ...
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 ...
Toward Efficient Tandem Electroreduction of CO2 to Methanol using Anodised Titanium
(ACS, 2021-06-28)
The electroreduction of CO2 (CO2RR) using renewable electricity is an appealing route to synthesize methanol (CH3OH), a valuable C1 feedstock and fuel. Unfortunately, there are still no workhorse electrocatalysts with ...
Theory-guided enhancement of CO2 reduction to ethanol on Ag-Cu tandem catalysts via particle-size effects
(ACS, 2021-10-18)
In the CO2 reduction reaction, the design of electrocatalysts that selectively promote alcohols over hydrocarbons (e.g., ethanol over ethylene) hinges on the understanding of the pathways and specific sites that forms ...
Selectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Cu Electrodes
(Wiley, 2021-02-01)
The electrochemical CO and CO2 reduction reactions (CORR and CO2RR) using copper catalysts and renewable electricity hold promise as a carbon-neutral route to produce commodity chemicals and fuels. However, the exact ...
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. ...
Structure dependency of the atomic-scale mechanisms of platinum electro-oxidation and dissolution
(Springer Nature, 2020-08-24)
Platinum dissolution and restructuring due to surface oxidation are primary degradation mechanisms that limit the lifetime of Pt-based electrocatalysts for electrochemical energy conversion. Here, we studied well-defined ...
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 ...