Strengthening absorption ability of Co-N-C as efficient bifunctional oxygen catalyst by modulating the d band center using MoC

Co-N-C is a promising oxygen electrochemical catalyst due to its high stability and good durability.However,due to the limited adsorption ability improvement for oxygen-containing intermediates,it usually exhibits inadequate catalytic activity with 2-electron pathway and high selectivity of hydrogen peroxide.Herein,the adsorption of Co-N-C to these intermediates is modulated by constructing heterostructures using transition metals and their derivatives based on d-band theory.The heterostructured nanobelts with MoC core and pomegranate-like carbon shell consisting of Co nanoparticles and N dopant(MoC/Co-N-C)are engineered to successfully modulate the d band center of active Co-N-C sites,resulting in a remarkably enhanced electrocatalysis performance.The optimally performing MoC/Co-N-C exhibits outstanding bi-catalytic activity and stability for the oxygen electrochemistry,featuring a high wave-half potential of 0.865 V for the oxygen reduction reaction(ORR)and low overpotential of 370 mV for the oxygen evolution reaction(OER)at 10 mA cm^(-2).The zinc air batteries with the MoC/Co-N-C catalyst demonstrate a large power density of 180 mW cm^(-2)and a long cycling lifespan(2000 cycles).The density functional theory calculations with Hubbard correction(DFT+U)reveal the electron transferring from Co to Mo atoms that effectively modulate the d band center of the active Co sites and achieve optimum adsorption ability with"single site double adsorption"mode.

CeO2 nanoscale particles:Synthesis,characterization and photocatalytic activity under UVA light irradiation

CeO2nanoparticles(NPs) were synthesized in alkaline medium via the homogeneous precipitation method and were subsequently calcined at 80 ℃/24 h(assigned as CeO2-80) and 500 ℃/2 h(assigned as CeO2-500). The as-prepared materials and the commercial ceria(assigned as CeO2-com) were characterized using TGA-MS, XRD, SEM-EDX, UV-vis DRS and IEP techniques. The photocatalytic performances of all obtained photocatalysts were assessed by the degradation of Congo red azo-dye(CR) under UVAlight irradiation at various environmental key factors(e.g., reaction time and calcination temperature).Results reveal that CeO2compounds crystalize with cubic phase, CeO2-500 exhibits smaller crystallite size(9 nm vs 117 nm) than that of bare CeO2-com. SEM analysis shows that the materials are sphericallike in shape NPs with strong assembly of CeO2NPs observed in the CeO2-500 NPs. EDX analysis confirms the stoichiometry of CeO2NPs. UV-vis DRS measurement reveals that, CeO2-500 NPs exhibits a red-shift of absorption band and a more narrow bandgap(2.6 eV vs 3.20 eV) than that of bare CeO2-com. On the contrary, Urbach energy of Eu is found to be increased from 0.12 eV(CeO2-com) to 0.17 eV(CeO2-500),highlighting an increase of crystalline size and internal microstrain in the CeO2-500 NPs sample. Zeta potential(IEP) of CeO2-500 NPs is found to be 7.2. UVA-light-responsive photocatalytic activity is observed with CeO2-500 NPs at a rate constant of 10×10-3min-1, which is four times higher than that of CeO2-com(Kapp=2.4×10-3min-1) for the degradation of CR. Pseudo-first-order kinetic model gives the best fit. On the basis of the energy band diagram positions, the enhanced photocatalytic performance of CeO2-500 nano-catalyst can be ascribed to O2-, ’OH and R’+as the primary oxidative species involved in the degradation of RC under UVA-light irradiation.

Fabrication of Zn-Ti layered double hydroxide by varying cationic ratio of Ti^(4+) and its application as UV absorbent

ZnTi-layered double hydroxides（LDHs） with varying Zn/Ti ratio have been synthesized by coprecipitation of zinc and titanium salts from homogeneous solution.The obtained ZnTi-LDHs possess high crystallinity and hierarchical structure with improved UV-absorbance property.The UV-vis spectra show that the UV absorbing properties of ZnTi-LDHs is stronger and broader than both MgAl-LDH and ZnAl-LDH due to the existence of Ti.Moreover,the UV absorption property increased with the content of Ti,which can be ascribed to the decrease in the band gap energy,as clearly confirmed by density functional theory calculations.When irradiated by UV rays,the property of the samples with generated free radicals（OH^·and O2^·） was evaluated by means of electron spin resonance（EPR）.ZnTi-LDHs generated a relatively lower active radicals in contrast with TiO2 and ZnO,which implied an increased safety used as sunscreens.Therefore,this work provides a detailed understanding of UV shielding properties of ZnTiLDHs which was unrevealed previously,and demonstrates the expansive application prospects of ZnTiLDHs in the field of sunscreens.

Statistical analysis on strain-rate effects during serrations in a Zr-based bulk metallic glass

By means of statistical analysis,the deformation mechanisms taking place in elastic loading and plastic shearing stages during serrated flows on the stress-strain curves for bulk metallic glasses were studied comprehensively.Normalized serration number presented a linear increasing tendency with the decrease of applied strain rates due to the reduction of free volumes.An excellent plastic deformation was illustrated from the influences of structure arrangement with activation energy.By using mean-field theory（MFT）,maximum elastic-energy density at different strain rates could be predicted by MFT besides maximum stress drops during serrations.These results were helpful for understanding the serrated flow behavior or designing decent schemes to improve the plasticity of bulk metallic glasses at room temperature.

Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

The formation, structural and electronic properties of silicene oxides（SOs） that result from the oxidation of silicene on Ag（111） surface have been investigated in the framework of density functional theory（DFT）.It is found that the honeycomb lattice of silicene on the Ag（111） surface changes after the oxidation. SOs are strongly hybridized with the Ag（111） surface so that they possess metallic band structures. Charge accumulation between SOs and the Ag（111） surface indicates strong chemical bonding, which dramatically affects the electronic properties of SOs. When SOs are peeled off the Ag（111） surface, however, they may become semiconductors.