Related papers: Engineering Work Function to Stabilize Metal Oxide…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
This work follows Lykins et al. discussion of classic plasma cooling function at low density and solar metallicity. Here we focus on how the cooling function changes over a wide range of density (n_H<10^12 cm^(-3)) and metallicity (Z<30Z…
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 is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
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…
This short paper presents the potential of using machine learning to predict materials behaviour in the context of hydrogen interaction with steel. Effort has been made to understand the quality, and amount of data needed to get improved…
Observing solute hydrogen (H) in matter is a formidable challenge, yet, enabling quantitative imaging of H at the atomic-scale is critical to understand its deleterious influence on the mechanical strength of many metallic alloys that has…
Magnetocaloric cooling offers the potential to improve the efficiency of refrigeration devices and hence cut the significant CO2 emissions associated with cooling processes. A critical issue in deployment of this technology is the…
LaB6 has been used as a commercial electron emitter for decades. Despite the large number of studies on the work function of LaB6, there is no comprehensive understanding of work function trends in the hexaboride materials family. In this…
Twinning induced plasticity (TWIP) steels are high strength metallic materials with potential for structural components in e.g. automotive applications. However, they are prone to hydrogen embrittlement (HE) and galvanic corrosion. We…
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Developing high-energy-density batteries is essential for advancing sustainable energy technologies. However, leading cathode materials such as Li-rich oxides, including Li$_2$MnO$_3$, suffer from capacity loss due to irreversible oxygen…
Thanks to the compact design and multi-functional light-manipulation capabilities, reconfigurable metalenses, which consist of arrays of sub-wavelength meta-atoms, offer unique opportunities for advanced optical systems, from microscopy to…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…