Related papers: Half Heusler alloy CoVSn as self-supported electro…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Half-Heusler (HH) alloys have attracted considerable interest as promising thermoelectric (TE) materials in the temperature range around 700 K and above, which is close to the temperature range of most industrial waste heat sources. The…
Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless…
The present study investigates the catalytic performance of a $hg-C_{3}N_{4}$ quantum dot aimed at enhancing electrochemical water splitting, using the first-principles density functional theory. The size of the considered quantum dot lies…
Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…
To achieve the further development of supercapacitors (SCs), which have intensively received attention as a next-generation energy storage system, the rational design of active electrode materials with electrochemically more favorable…
Hydrogen is considered an alternative source of energy to fossil fuels for the fulfilment of current energy demands. Photocatalysis initiates the hydrogen evolution reaction which is believed to be the greenest approach to produce hydrogen…
Designing efficient, metal free, and in-expensive catalyst for electrochemical hydrogen evolution reaction (HER) is crucial for large scale clean and green energy production. Recently synthesized 1D Biphenylene nanoribbons (BPRs) display…
This study presents an eco-friendly and bio-based symmetric supercapacitor using cotton textile waste-derived hydrogels as electrolytes and chitosan-based carbon electrodes as metal-free charge-storage components. Cotton-derived hydrogels…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
Transition metal dichalcogenides are cheap and earth-abundant candidates for the replacement of precious metals as catalyst materials. Experimental measurements of the hydrogen evolution reaction (HER), for example, have demonstrated…
Heusler alloys are widely studied due to their interesting structural and magnetic properties, like magnetic memory shape ability, coupled magneto-structural phase transitions and half-metallicity; ruled, for many cases, by the valence…
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…
The oxygen reduction reaction (ORR) plays a pivotal role in clean energy generation and sustainable chemical production, particularly in the synthesis of hydrogen peroxide (H\textsubscript{2}O\textsubscript{2}). In this study,…
First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{X$_2$YZ} are presented and discussed with a goal of identifying compounds of…
A modified HLLC-type contact preserving Riemann solver for incompressible two-phase flows using the artificial compressibility formulation is presented. Here, the density is omitted from the pressure evolution equation. Also, while…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
In the present work we show, how a high pressure hydrogenation of commercial anatase or anatase/rutile powder can create a photocatalyst for hydrogen evolution that is highly effective and stable without the need of any additional…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
Heusler alloy Co2FeAl was employed as ferromagnetic layers in Co2FeAl/Ru/Co2FeAl synthetic antiferromagnet structures. The experimental results show that the structure with a Ru thickness of 0.45 nm takes on strongly antiferromagnetic…