相关论文: Engineering Work Function to Stabilize Metal Oxide…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables…
Hydrogen embrittlement can cause a dramatic deterioration of the mechanical properties of high-strength metallic materials. Despite decades of experimental and modelling studies, the exact underlying mechanisms behind hydrogen embrittlement…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…
The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
Metal hydrides (MH) are often preferred to absorb and desorb hydrogen at ambient temperature and pressure with a high volumetric density. These hydrogen storage alloys create promising prospects for hydrogen storage and can solve the…
The search for suitable materials for solid-state stationary storage of green hydrogen is pushing the implementation of efficient renewable energy systems. This involves rational design and modification of cheap alloys for effective storage…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
The reduction of ferromanganese ores into metallic feedstock is an energy-intensive process with substantial carbon emissions, necessitating sustainable alternatives. Hydrogen-based pre-reduction of manganese-rich ores offers a low-emission…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…
Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function ($\varphi $). Recent studies have demonstrated that many properties of metallic materials are directly…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
With its low work function and high mechanical strength, the LaB6/VB2 eutectic system is an interesting candidate for high performance thermionic emitters. For the development of device applications, it is important to understand the…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…