相关论文: Engineering Work Function to Stabilize Metal Oxide…
We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
Recent decades have witnessed the breakthroughs in utilizing electron beams as the smallest tools to tailor materials. Whereas, the manipulation of atoms in a controllable manner by the electron beams is a long-time challenge due to the…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
Aiming towards materials design for methane activation, we study temperature ($T$), pressure ($p$) dependence of the composition, structure, and stability of metal oxide clusters in a reactive atmosphere using a prototypical model catalyst…
Low-energy light ion beams are an essential resource in lithography for nanopatterning magnetic materials and interfaces due to their ability to modify the structure and properties of metamaterials. Here we create…
Metal hydrides often display dramatic changes in optical properties upon hydrogenation. These shifts make them prime candidates for many tunable optical devices, such as optical hydrogen sensors and switchable mirrors. While some of these…
The molecular phase of hydrogen converts to the atomic metallic phase at high pressures estimated usually as 300 - 500 GPa. We analyze the decay of metallic phase as the pressure is relieved below the transition one. The metallic state is…
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
Controlling electronic population through chemical doping is one way to tip the balance between competing phases in materials with strong electronic correlations. Vanadium dioxide exhibits a first-order phase transition at around 338 K…
Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
The low efficiency of conventional liquefaction technologies based on the Joule-Thomson expansion makes liquid hydrogen currently not attractive enough for large-scale energy-related technologies that are important for the transition to a…
The catalytic properties of Pt2XSe3 (X = Hg, Zn) in hydrogen-electrode- (HER-) based catalysts have been investigated based on state-of-the-art ab initio simulations. Our results show that the late transition metal sites (Hg and Zn) exhibit…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…