Related papers: Work-Function-Dependent Reduction of Transition Me…
Hydrogen, crucial for the green energy transition, poses a challenge due to its tendency to degrade surrounding wall materials. To harness hydrogen's potential, it is essential to identify materials' parameter(s) that modulate…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
The recent experimental realization of two-dimensional (2D) transition metal nitrides (TMNs, e.g., Mo5N6, {\delta}-MoN, and W5N6) opens new opportunities for exploring their fundamental physical properties at the two-dimensional limit. In…
Hydrogen is playing a crucial role in the green energy transition. Yet, its tendency to react with and diffuse into surrounding materials poses a challenge. Therefore, it is critical to develop coatings that protect hydrogen-sensitive…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
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…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many potential applications in energy storage and electronic devices. As an important parameter to design new electronic devices, we investigate the work…
Behaviours of hydrogen, such as fluidity and metallicity, are crucial for our understanding of planetary interiors and the emerging field of high-temperature superconducting hydrides. These behaviours were discovered in complex phase…
The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…
The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…
The surface conductivity of hydrogen-terminated diamond is a topic of great interest from both scientific and technological perspectives. This is primarily due to the fact that the conductivity is exceptionally high without the need for…
The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
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 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…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structures. Here we investigate Fe4N nitride layers, formed on iron…