相关论文: Hydrogen diffusion in the lower mantle revealed by…
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…
Metal halide perovskite (MHP) optoelectronics may become a viable alternative to standard Si-based technologies, but the current lack of long-term stability precludes their commercial adoption. Exposure to standard operational stressors…
We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory, under the thermodynamic conditions of the Earth's lower…
Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic…
Defects, i.e. inhomogeneities of the underlying lattice, are ubiquitous in magnetic materials and can have a crucial impact on their applicability in spintronic devices. For magnetic skyrmions, localized and topologically non-trivial spin…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
Underground hydrogen storage in saline aquifers is a potential solution for seasonal renewable energy storage. Among potential storage sites, facilities used for underground natural gas storage have advantages, including well-characterized…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
Nominally anhydrous minerals in rocky planet mantles can sequester oceans of water as a whole, giving a constraint on bulk water inventories. Here we predict mantle water capacities from the thermodynamically-limited solubility of water in…
Electrical conductivity (EC) is one of the important physical properties of minerals and rocks that can be used to characterize the composition and structure of the deep interior of the Earth.Theoretical studies have predicted that the…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
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…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Hydrogen threatens the structural integrity of metals and thus predicting hydrogen-material interactions is key to unlocking the role of hydrogen in the energy transition. Quantifying the interplay between material deformation and hydrogen…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
The hydrogen isotopic (D/H) ratio reflects the global cycling and evolution of water on Earth as it fractionates through planetary processes. We model the water cycle taking seafloor hydrothermal alteration, chemical alteration of…