相关论文: Electric Field Enhanced Hydrogen Storage on BN She…
The global commitment to achieve net-zero has led to increasing investment towards the production and usage of green hydrogen (H2).However, the massive quantity needed to match future demand will require new storage facilities. Underground…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
Electric capacitors are commonly used in electronic circuits for short-term storage of small amounts of energy. It is desirable however to use capacitors to store much larger energy amounts to replace rechargeable batteries. Unfortunately,…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
Alkali vapor cells with antirelaxation coating (especially paraffin-coated cells) have been a central tool in optical pumping and atomic spectroscopy experiments for 50 years. We have discovered a dramatic change of the alkali vapor density…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and…
Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
The electric-field noise above a layered structure composed of a planar metal electrode covered by a thin dielectric is evaluated and it is found that the dielectric film considerably increases the noise level, in proportion to its…
Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…
We have used the electric--field effect to modulate the resistivity of the surface of underdoped Sr$_{0.88}$La$_{0.12}$CuO$_{2+x}$ thin films, allowing opposite modifications of the electron and hole density in the CuO$_2$ planes, an…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Electrons in image-potential states on the surface of bulk helium represent a unique model system of a two-dimensional electron gas. Here, we investigate their properties in the extreme case of reduced film thickness: a monolayer of helium…
The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus…
We offer a new theoretical interpretation for the effect of enhanced electron density at $^7$Be nucleus encapsulated in fullerene C$_{60}$. Our {\it{ab initio}} Hartree-Fock calculations show that electron density at the $^7$Be nucleus in…