相关论文: Borophene as an extremely high capacity electrode …
Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…
Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
There is an urgently need for the high-performance rechargeable electrical storage devices as supplement or substitutions of lithium ion batteries due to the shortage of lithium in nature. Herein we propose a stable 2D electrene T'-Ca2P as…
Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which…
In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in…
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…
Dielectric capacitors are critical components in electronics and energy storage devices. The polymer based dielectric capacitors have advantages of flexibility, fast charge and discharge, low loss, and graceful failure. Elevating the use of…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
Extensive efforts have been devoted to C-Si compound materials for improving the limited specific capacity of graphite anode and avoiding the huge volume change of Si anode in Li-ion battery, but not much progress has been made during the…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…