Related papers: Half Heusler alloy CoVSn as self-supported electro…
The electrochemical performances of the {\alpha}-MnO2/Vulcan XC-72 and {\delta}-MnO2/Vulcan XC-72 nanostructures in hydrogen peroxide (H2O2) electrosynthesis were compared herein. Both materials were synthesized by a simple hydrothermal…
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential photocatalysts and co-catalysts due to their tunable…
MXenes are promising candidates for electrochemical applications due to their high conductivity, tunable surface chemistry, and catalytic potential. However, their use in bulk electrode form remains unexplored despite advantages such as…
Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density Functional Theory (DFT-D)…
We designed solution-processed, flexible hybrid graphene flake/2H-MoS2 quantum dot (QD) heterostructures, showing enhanced electrocatalytic activity for the hydrogen evolution reaction (HER) with respect to their native individual…
In an effort to develop breakthrough technologies that enable drastic reduction in CO2 emissions from steel industry (ULCOS project), the reduction of iron ore by pure hydrogen in a direct reduction shaft furnace was investigated. After…
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential,…
Half-Heusler (HH) alloys are potential thermoelectric materials for use at elevated temperatures due to their high Seebeck coefficient and superior mechanical and thermal stability. However, their enhanced lattice thermal conductivity is…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…
Covalent organic frameworks (COFs) have recently emerged as a new generation of porous polymers combining molecular functionality with the robustness and structural definition of crystalline solids. Drawing on the recent development of…
We introduce a new method that allows one to obtain an analytical cross section for the laser-assisted electron-ion collision in a closed form. As an example we perform a calculation for the hydrogen laser-assisted recombination. The…
The hydrogen evolution reaction (HER) is a key process in electrochemical water splitting. To lower the cost and environmental impact of this process, it is highly motivated to develop electrocatalysts with low or no content of noble…
In the present work, we experimentally realize CoVGe for the first time and investigate its structural, magnetic, and transport properties, supported by theoretical calculations. The material crystallizes in a cubic structure and exhibits a…
To lessen the quick depletion of fossil fuels and the resulting environmental harm, it is necessary to investigate effective and eco-friendly materials that can convert lost energy into electricity. The structural, optical, electronic,…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
The vapor phase synthesis of two-dimensional transition-metal dichalcogenides (MX2) and their heterostructures is often poorly reproducible and sensitive to uncontrolled environmental humidity. It was recently realized that water vapor can…
The production of hydrogen from water using only a catalyst and solar energy is one of the most challenging and promising outlets for the generation of clean and renewable energy. Semiconductor photocatalysts for solar hydrogen production…
Two-dimensional (2D) monolayer pristine MoS$_2$ transition metal dichalcogenide (TMD) is the most studied material because of its promising aspects as nonprecious electrocatalyst for hydrogen evolution reaction (HER). Previous studies have…