Publications

Low temperature in situ immobilization of nanoscale fcc and hcp polymorphic nickel particles in polymer-derived Si-C-O-N(H) to promote electrocatalytic water oxidation in alkaline media

We synthesized nickel (Ni) nanoparticles (NPs) in a high specific surface area (SSA) p-block element-containing inorganic compound prepared via the polymer-derived ceramics (PDC) to dispatch the obtained nanocomposite towards oxygen evolution reaction (OER). The in situ formation of Ni NPs in an amorphous silicon carboxynitride (Si-C-O-N(H)) matrix is allowed by the reactive blending of a polysilazane, NiCl2 and DMF followed by the subseq ...

Synthesis and characterization of precursor derived TiN@Si–Al–C–N ceramic nanocomposites for oxygen reduction reaction

The development of efficient and durable catalysts is critical for the commercialization of fuel cells, as the catalysts’ durability and reactivity dictate their ultimate lifetime and activity. In this work, amorphous silicon-based ceramics (Si–C–N and Si–Al–C–N) and TiN@Si–Al–C–Nnanocomposites were developed using a precursor derived ceramics approach. In TiN@Si–Al–C–N nanocomposites, TiN nanocrystals (with sizes in ...

Revisiting the Electrified Pt(111)/Water Interfaces through an Affordable Double-Reference ab-initio Approach

The electrified solid-liquid interface plays an essential role in many renewable energy-relatedapplications, including hydrogen production and utilization. Limitations in computationalmodelling of the electrified solid-liquid interface have held back the understanding of itsproperties at the atomic-scale level. In this study, we applied the grand canonical densityfunctional theory (GC-DFT) combined with a hybrid implicit/expl ...

Encapsulating Nickel-Iron Alloy Nanoparticles in a Polysilazane-Derived Microporous Si C O N-Based Support to Stimulate Superior OER Activity

The in situ confinement of nickel (Ni)-iron (Fe) nanoparticles(NPs) in a polymer-derived microporous silicon carboxynitride(Si C O N)-based support is investigated to stimulate superioroxygen evolution reaction (OER) activity in an alkaline media.Firstly, we consider a commercial polysilazane (PSZ) and Ni andFe chlorides to be mixed in N,N-dimethylformamide (DMF) anddeliver after overnight solvent reflux a series of ...

Navigating Alkaline Hydrogen Evolution Reaction Descriptors for Electrocatalyst Design

The quest for efficient green hydrogen production through Alkaline Water Electrolysis (AWE) is a critical aspect of the clean energy transition. The hydrogen evolution reaction (HER) in alkaline media is central to this process, with the performance of electrocatalysts being a determining factor for overall efficiency. Theoretical studies using energy-based descriptors are essential for designing high-performance alkaline HER electrocatalyst ...