Advancing electrocatalytic reactions through mapping key intermediates to active sites descriptors.

Descriptors play a crucial role in electrocatalysis as they can provide valuable insights into the electrochemical performance of energy conversion and storage processes. They allow for the understanding of different catalytic activities and enable the prediction of better catalysts without relying on the time-consuming trial-and-error approaches. Hence, this comprehensive review focuses on highlighting the significant advancements in commonly used descriptors for critical electrocatalytic reactions.

A Doping-Induced SrCoFeO/CoFeO Nanocomposite for Efficient Oxygen Evolution in Alkaline Media.

Perovskite and spinel oxides are promising alternatives to noble metal-based electrocatalysts for oxygen evolution reaction (OER). Herein, a novel perovskite/spinel nanocomposite comprised of SrCoFeO and CoFeO (SCF/CF) is prepared through a simple one-step method that incorporates iron doping into a SrCoO matrix, circumventing complex fabrication processes typical of these materials. At a Fe dopant content of 60%, the CoFeO spinel phase is directly precipitated from the parent SrCoFeO perovskite phase and the number of active B-site metals (Co/Fe) in the parent SCF can be maximized.

Adsorption energies on transition metal surfaces: towards an accurate and balanced description.

Density functional theory predictions of binding energies and reaction barriers provide invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high accuracy, effects of band structure and coverage, as well as the local bond strength in both covalent and non-covalent interactions, must be reliably described and much focus has been put on improving functionals to this end. Here, we show that a correction from higher-level calculations on small metal clusters can be applied to improve periodic band structure adsorption energies and barriers.

Electrocatalytic Glycerol Oxidation with Concurrent Hydrogen Evolution Utilizing an Efficient MoO /Pt Catalyst.

Glycerol electrolysis affords a green and energetically favorable route for the production of value-added chemicals at the anode and H production in parallel at the cathode. Here, a facile method for trapping Pt nanoparticles at oxygen vacancies of molybdenum oxide (MoO ) nanosheets, yielding a high-performance MoO /Pt composite electrocatalyst for both the glycerol oxidation reaction (GOR) and the hydrogen evolution reaction (HER) in alkaline electrolytes, is reported. Combined electrochemical experiments and theoretical calculations reveal the important role of MoO nanosheets for the adsorption of glycerol molecules in GOR and the dissociation of water molecules in HER, as well as the strong electronic interaction with Pt.

Accurate SCC-DFTB Parametrization for Bulk Water.

The SCC-DFTB repulsion parameters based on the material science set () were redesigned to describe the structure and dynamic properties of bulk liquid water. The iterative Boltzman inversion (IBI) approach was applied by simultaneously correcting the O-H and O-O SCC-DFTB repulsion energy contribution to develop the new - and set of parameters. The water-matsci parameters provide O-O and O-H radial distribution functions in excellent agreement with available state-of-the-art experimental data.

First-principles calculations and electron density topological analysis of covellite (CuS).

Covellite (CuS) is an important mineral sulfide that can be used in many technological applications. It has a simple formula but a complex structure consisting of alternating layers of planar CuS3 triangles and CuS4 tetrahedrons with S-S bonds. Accurate first-principles calculations are performed for covellite structure (CuS), aiming to provide insights about its structural, mechanical and electronic properties and to unveil the nature of its chemical bonding.