Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

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 substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (~ 2.7 eV) is greater than the cohesive energy of lithium metal (~1.7 eV), preventing lithium from aggregation (or segregation) at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10 ~24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature and near ambient pressure.Comment: 17 pages, 4 figure

A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility

Two-dimensional (2D) semiconductors with direct and modest bandgap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional material that possesses not only a direct bandgap of 1.15 eV (based on HSE06 computation), and also a very high electron mobility up to 19930 cm2 V-1 s-1, comparable to that of monolayer phosphorene. More remarkably, contrary to the bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP3 bilayer possesses even higher electron mobility (22380 cm2 V-1 s-1) than its monolayer counterpart. The bandgap of 2D CaP3 can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP3 layers. Besides novel electronic properties, 2D CaP3 also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP3 an exciting functional material for future nanoelectronic and optoelectronic applications

The D→ρD\to \rho semileptonic and radiative decays within the light-cone sum rules

The measured branching ratio of the $D$ meson semileptonic decay $D \to \rho e^+ \nu_e$, which is based on the $0.82~{\rm fb^{-1}}$ CLEO data taken at the peak of $\psi(3770)$ resonance, disagrees with the traditional SVZ sum rules analysis by about three times. In the paper, we show that this discrepancy can be eliminated by applying the QCD light-cone sum rules (LCSR) approach to calculate the $D\to \rho$ transition form factors $A_{1,2}(q^2)$ and $V(q^2)$. After extrapolating the LCSR predictions of these TFFs to whole $q^2$-region, we obtain $1/|V_{\rm cd}|^2 \times \Gamma(D \to \rho e \nu_e) =(55.45^{+13.34}_{-9.41})\times 10^{-15}~{\rm GeV}$. Using the CKM matrix element and the $D^0(D^+)$ lifetime from the Particle Data Group, we obtain ${\cal B} (D^0\to \rho^- e^+ \nu_e) = (1.749^{+0.421}_{-0.297}\pm 0.006)\times 10^{-3}$ and ${\cal B} (D^+ \to \rho^0 e^+ \nu_e) = (2.217^{+0.534}_{-0.376}\pm 0.015)\times 10^{-3}$, which agree with the CLEO measurements within errors. We also calculate the branching ratios of the two $D$ meson radiative processes and obtain ${\cal B}(D^0\to \rho^0 \gamma)= (1.744^{+0.598}_{-0.704})\times 10^{-5}$ and ${\cal B}(D^+ \to \rho^+ \gamma) = (5.034^{+0.939}_{-0.958})\times 10^{-5}$, which also agree with the Belle measurements within errors. Thus we think the LCSR approach is applicable for dealing with the $D$ meson decays.Comment: 12 pages, 7 figures, version to be published in EPJ

A pyrene-armed hexahomotrioxacalix[3]arene as a multi-sensor via synergistic and demetallation effects

A new pyrene-armed hexahomotrioxacalix[3]arene L has been synthesized, which exhibits a pronounced fluorescence enhancement response toward Cu²⁺ ions via a Zn²⁺ or Cd²⁺ triggered synergistic effect. Additionally, the L·Cu²⁺+ complex can subsequently serve as a sensor for F⁻ via anion-induced demetallation. The fluorescence responses by the input of Cu²⁺, Zn²⁺/Cd²⁺ and F⁻ can be constructed as a combinational logic gate which mimics a set of molecular traffic signals

Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Adsorption of hydrogen molecules on platinum-doped single-walled zigzag (8,0) boron nitride (BN) nanotube is investigated using the density-functional theory. The Pt atom tends to occupy the axial bridge site of the BN tube with the highest binding energy of −0.91 eV. Upon Pt doping, several occupied and unoccupied impurity states are induced, which reduces the band gap of the pristine BN nanotube. Upon hydrogen adsorption on Pt-doped BN nanotube, the first hydrogen molecule can be chemically adsorbed on the Pt-doped BN nanotube without crossing any energy barrier, whereas the second hydrogen molecule has to overcome a small energy barrier of 0.019 eV. At least up to two hydrogen molecules can be chemically adsorbed on a single Pt atom supported by the BN nanotube, with the average adsorption energy of −0.365 eV. Upon hydrogen adsorption on a Pt-dimer-doped BN nanotube, the formation of the Pt dimer not only weakens the interaction between the Pt cluster and the BN nanotube but also reduces the average adsorption energy of hydrogen molecules. These calculation results can be useful in the assessment of metal-doped BN nanotubes as potential hydrogen storage media

Designs of fullerene-based frameworks for hydrogen storage

Two types of hybrid metallofullerene framework are theoretically designed, and their structural stabilities are examined using the density functional theory (DFT) computation. Both frameworks are constructed by connecting exohedral metallofullerene nodes with conjugated organic linkers, akin to the common metal–organic framework (MOF). The DFT calculations suggest that hydrogen molecules can be adsorbed in the frameworks with the hydrogen binding energies ranging from 0.15–0.50 eV, satisfying the optimal adsorption condition for hydrogen storage. Moreover, our computation suggests that the frameworks can entail molecular H2 binding in the range of 8.0–9.2 wt%, meeting the Department of Energy (DOE) target of 2010 or 2015

Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Adsorption of hydrogen molecules on platinum-doped single-walled zigzag (8,0) boron nitride (BN) nanotube is investigated using the density-functional theory. The Pt atom tends to occupy the axial bridge site of the BN tube with the highest binding energy of −0.91 eV. Upon Pt doping, several occupied and unoccupied impurity states are induced, which reduces the band gap of the pristine BN nanotube. Upon hydrogen adsorption on Pt-doped BN nanotube, the first hydrogen molecule can be chemically adsorbed on the Pt-doped BN nanotube without crossing any energy barrier, whereas the second hydrogen molecule has to overcome a small energy barrier of 0.019 eV. At least up to two hydrogen molecules can be chemically adsorbed on a single Pt atom supported by the BN nanotube, with the average adsorption energy of −0.365 eV. Upon hydrogen adsorption on a Pt-dimer-doped BN nanotube, the formation of the Pt dimer not only weakens the interaction between the Pt cluster and the BN nanotube but also reduces the average adsorption energy of hydrogen molecules. These calculation results can be useful in the assessment of metal-doped BN nanotubes as potential hydrogen storage media