相关论文: Electric Field Enhanced Hydrogen Storage on BN She…

Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…

By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…

Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…

In this paper, by using a phase-change lattice Boltzmann (LB) model coupled with an electric field model, we numerically investigate the performance and enhancement mechanism of pool boiling of dielectric fluids on pillar-structured…

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…

We used HST/STIS to obtain the spectrum of molecular hydrogen associated with the damped Ly$\alpha$ system at $z_{\rm abs}=1.7765$ toward the quasar Q1331+170 at $z_{\rm em}=2.084$. Strong ${\rm H}_2$ absorption was detected, with a total…

We calculate an effective electric field on the unpaired electron in the YbF molecule. This field determines sensitivity of the molecular experiment to the electric dipole moment of the electron. We use experimental value of the…

We report a new energy conservation law for time-harmonic electromagnetic fields, which is valid for an arbitrary medium. In contrast to the well-established Poynting theorem for time-harmonic fields, the real part of the new energy…

An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…

A film of liquid helium on the surface of material traps for ultracold neutrons protects the neutrons from being absorbed by the trap walls. By using surface roughness and an electrostatic field, it is possible to maintain a helium film of…

For solar conditions, we numerically integrate the density matrix equation for a thermal electron in the field of a Be-7 ion and other plasma ions and smeared-out electrons. Our results are in agreement with previous calculations that are…

First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…

The field trap effect on the microcavity surface under the action of an electric field is not conducive to boiling heat transfer. This numerical study found that using conducting-insulating microcavity surfaces in an electric field removes…

First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…

Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy…

We propose a setup enabling electron energy loss spectroscopy to determine the density of the electrons accumulated by an electro-positive dielectric in contact with a plasma. It is based on a two-layer structure inserted into a recess of…

Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…