查看更多>>摘要：Inorganic semiconductors are often brittle at room temperature, but alpha-Ag2S was recently observed to own extraordinary metal-like ductility and reversible pressure-induced isosymmetric phase transitions. Here, we report findings from first-principles calculations that alpha-Ag2S exhibits ultrahigh elasticity and anomalous softening under pressure. Such unusual mechanical behaviors have their underlying origins. Subsequent experimental measurements confirm that alpha-Ag2S is very soft with a large elastic strain limit of similar to 1.7%. This study provides crucial insights into the understanding of high elasticity in semiconducting materials, which is beneficial for the design of semiconductors for flexible and stretchable electronic devices.
查看更多>>摘要：Here, we propose a CE that is based on the composite of low-cost carbon black and tin selenide materials. Also, TiO2 is used as photoanode in the structure of the solar cell. The physic-chemical properties of the CEs are analyzed by XRD, TEM, Raman, BET and EDS. CV and EIS analyzes were carried out to test the electrocatalytic and charge transport properties. The DSSC with SnSe/CB-200 CE electrode exhibited with PCE of 8.17 & PLUSMN; 0.02% with open-circuit voltage of 0.797 & PLUSMN; 0.03 V and short circuit current density of 19.78 & PLUSMN; 0.02 mA/cm(2) whereas the DSSC with platinum counter electrode showed PCE of 5.81 & PLUSMN; 0.03%.
查看更多>>摘要：A trapped-ion electron diffraction (TIED) apparatus has been developed. By sufficient suppression of the background signals originating from electrons scattered by residual gases and those originating from the back-scattered and secondary electrons generated at a Faraday cup, the gas electron diffraction pattern of CCl3+, generated through the dissociative ionization of CCl4 by near-IR ultrashort intense laser pulses, is recorded using the TIED apparatus at the electron acceleration voltage of 18.8 keV. The determined internuclear distances, r(C-Cl) = 1.66(2) angstrom and r(Cl center dot center dot center dot Cl) = 2.87(2) angstrom, which are consistent with theoretically calculated values, confirm that CCl3+ takes a planar geometry.
查看更多>>摘要：Transient absorption (TA) spectroscopy is a powerful technique for measuring time-dependent optical phenomena. It is difficult to obtain high-quality TA spectra when there is severe light scattering in the sample. We propose a simple double-chopping method that can effectively reduce the noise caused by pump scattering in the TA spectra. We demonstrate through theoretical analysis and experiments that this simple double-chopping method can remove the additive noise due to pump scattering in TA spectra. The additive noise is the main source of pump scattering noise, especially for highly scattering samples.
查看更多>>摘要：The present study addressed the applicability of waste coconut shells to prepare activated carbon (AC) employing pyrolysis. The obtained AC was then used to prepare a ternary hybrid composite with polyaniline (PANI) and copper ferrite (CuF) through oxidative polymerization. The fabricated electrode exhibited a maximum two-electrode specific capacitance of 248.3 Fg(-1), a maximum energy density of 49.66 Whkg(-1) (1 Ag-1), and a maximum power density of 5996.6 Wkg(-1) (20 Ag-1). Outstanding capacitance retention of 92.8% over 2500 cycles depicted excellent cycle stability. The synthesized supercapacitor electrode material may help develop new generation energy storage devices.
Pembere, Anthony M. S.Wu, HaimingAn, PanMagero, Dennis...
5页
查看更多>>摘要：Alcohol coupling, also known as the Guerbet reaction, is a potentially important process to increase the value of short chain hydrocarbons. We present here an insight of C-C bond formation in the coupling of methanol to higher alcohols by Ti clusters. We have synthesized Ti13 clusters by laser ablation in methanol, and studied the catalysis for methanol coupling reactions using high resolution mass spectroscopy and also density-functional theory calculations. The experimental findings concurs with the calculated kinetic-and thermodynamic allowed reaction pathways, helping to understand the catalytic mechanism of alcohols conversion chemistry on the transition metal catalysts.
查看更多>>摘要：In recent years, the transition metal silicides are promising advanced functional materials. However, the relevant physical properties of TM(2)Si(2)Ys are not well understood. In this work, the electronic, anisotropic and magnetic properties of SiY, Si2Y, Si3Y5 and TM(2)Si(2)Ys (TM = Cr, Fe, Co, Ni) were investigated using the first-principles calculations. The results show that these ternary TM2Si2Y silicides are thermodynamically stable. The elastic properties confirm that these compounds exhibit mechanically stable. According to the elastic constants and elastic modulus results, Co2Si2Y shows the stronger deformation resistance and the brittle behavior. The elastic anisotropy was characterized by the three-dimensional (3D) surface constructions and 2D projections. The band structure, density of states and electron density difference were systematically studied. In addition, the electronic structures explain the magnetic properties for TM(2)Si(2)Ys (TM = Cr, Fe, Co, Ni).
查看更多>>摘要：The electronic structures of AgC2nH- (n = 1, 2) are reported by using photoelectron imaging and ab initio calculations. The results indicate that all the ground states of anion and neutral AgC2nH have a linear geometry. The electron affinities (EAs) are measured to be 1.123 and 1.379 eV for AgC2H and AgC4H, respectively. The NRT analysis shows that ionic character dominates the Ag-C chemical bond in these neutral species. The calculated static dipole polarizability (alpha) and second hyperpolarizability (gamma) of the molecules indicate that the cap of Ag could enhance the nonlinear optical responses.
查看更多>>摘要：Electrode lines were patterned by multiple dispensing and photo-thermal reduction of graphene oxide (GO) solution. GO suspension was ejected via a liquid dispenser due to the hydrophilicity of the GO flakes. The liquid dispenser used a multiple dispensing patterning method that dispensed 0.3 nL droplets ten times for a total of 3 nL GO solution. Although single dispensed GO patterned 230 mu m diameter droplet with 3 nL solution multiple dispensed GO was 92 mu m diameter because multiple dispensing patterning made GO stack. Hence, multiple dispensing patterning produced GO line electrodes with high resolution and prevented coalescence of GO droplets.
Mousavian, ParisasadatEsrafili, Mehdi D.Sardroodi, Jaber J.
8页
查看更多>>摘要：The adsorption and storage of methane (CH4) on Sc-decorated boron-rich C48B12 fullerene are studied using first principles computations. Sc atoms are found to be preferentially deposited on the hexagonal holes of C48B12 with a high binding energy. The C48B12 fullerene covered with six Sc atoms may hold up to 24 CH4 molecules with a gravimetric density of 39 wt% and an average adsorption energy of-0.41 eV/CH4. The obtained gravimetric density is close to the target set by US Department of Energy. Our calculations showed that Sc-decorated C48B12 is an ideal material for methane storage.
NSTL
Elsevier