Employment of encapsulated Si with mesoporous TiO_2 layer as anode material for lithium secondary batteries

Silicon composite of nano-capsule type is newly applied as an active anode material for lithium ion batteries.TiO2-encapsulated silicon powders were synthesized by a sol-gel reaction with titanium ethoxide.Silicon nanoparticles were successfully embedded into porous titanium oxide capsules that played as a buffer layer against drastic volume changes of silicon during the charge-discharge cycling,consequently leading to the retardation of the capacity fading of intrinsic silicon materials.The electrochemical and structural properties of silicon nanocomposites with different surface areas of encapsulating TiO2 layer were characterized by X-ray diffraction(XRD),nitrogen gas adsorption analysis by the Brunauer-Emmett-Teller(BET) equation,transmission electron microscopy(TEM),and galvanostatic charge-discharge experiments.

Electrochemical characteristics of phosphorus doped Si-C composite for anode active material of lithium secondary batteries

Phosphorus doped silicon-carbon composite particles were synthesized through a DC arc plasma torch.Silane(SiH4) and methane(CH4) were introduced into the reaction chamber as the precursor of silicon and carbon,respectively.Phosphine(PH3) was used as a phosphorus dopant gas.Characterization of synthesized particles were carried out by scanning electron microscopy(SEM),X-ray diffractometry(XRD),X-ray photoelectron spectroscopy(XPS) and bulk resistivity measurement.Electrochemical properties were investigated by cyclic test and electrochemical voltage spectroscopy(EVS).In the experimental range,phosphorus doped silicon-carbon composite electrode exhibits enhanced cycle performance than intrinsic silicon and phosphorus doped silicon.It can be explained that incorporation of carbon into silicon acts as a buffer matrix and phosphorus doping plays an important role to enhance the conductivity of the electrode,which leads to the improvement of the cycle performance of the cell.

Effect of metal catalyst on the mechanism of hydrogen spillover in three-dimensional covalent-organic frameworks

Hydrogen spillover mechanism of metal-supported covalent-organic frameworks COF-105 is investigated by means of the density functional theory, and the effects of metal catalysts M_4（Pt_4, Pd_4, and Ni_4） on the whole spillover process are systematically analyzed. These three metal catalysts exhibit several similar phenomena：（i） they prefer to deposit on the tetra（_4-dihydroxyborylphenyl） silane（TBPS） cluster with surface-contacted configuration;（ii） only the H atoms at the bridge site can migrate to 2,3,6,7,10,11-hexahydroxy triphenylene（HHTP） and TBPS surfaces, and the migration process is an endothermic reaction and not stable;（iii） the introduction of M_4 catalyst can greatly reduce the diffusion energy barrier of H atoms, which makes it easier for the H atoms to diffuse on the substrate surface. Differently, all of the H2 molecules spontaneously dissociate into H atoms onto Pt_4 and Pd_4clusters. However, the adsorbed H2 molecules on Ni_4 cluster show two types of adsorption states： one activated state with stretched H–H bond length of 0.88 ？A via the Kubas interaction and five dissociated states with separated hydrogen atoms. Among all the M_4 catalysts, the orders of the binding energy of M_4 deposited on the substrate and average chemisorption energy per H2 molecule are Pt_4〉Ni_4〉Pd_4. On the contrary, the orders of the migration and diffusion barriers of H atoms are Pt_4