A multi-layered Ti3C2/Li2S composite as cathode material for advanced lithium-sulfur batteries

Lithium-sulfur(Li-S)batteries with lithium sulfide(Li2S)as cathode have attracted great attention recently,because of high specific capacity(1166 mA h g^-1)of Li2S and potential safety of using Li metal-free anode.Li2S cathode has lower volume expansion and higher thermal stability than the traditional sulfur cathode.However,the problems of"shuttle effect"and poor electrical conductivity of the cathode material still need to be overcome.In this work,multi-layered Ti3C2/Li2S(ML-Ti3C2/Li2S)composite has been prepared and applied as a cathode in advanced Li-S batteries.The unique multi-layer sheet structure of Ti3 C2 provides space for the storage of Li2S,and its good conductivity greatly enhances the usage ratio of Li2 S and improves the conductivity of the whole Li2S cathode.Compared with commonly used graphene,ML-Ti3C2 can trap polysulfides effectively by chemical adsorption and also activate the reaction of Li2S to polysulfides by forming Ti-S bond.As a result,during the cycling of the batteries with ML-Ti3C2/Li2S cathodes,the activation voltage barrier of the first cycle has decreased to 2.8 V,and the"shuttle effect"has been suppressed effectively.The cycling and rate performances of the ML-Ti3C2/Li2S cathodes have been significantly improved compared to that of graphene/Li2 S cathodes.They maintain a capacity of 450 mAh g^-1 at 0.2 C after 100 cycles,and deliver attractive rate performances of 750,630,540,470 and 360 mAh g^-1 at 0.1 C,0.2 C,0.5 C,1 C,and 2 C,respectively.

Analytic estimation and numerical modeling of actively cooled thermal protection systems with nickel alloys

Actively cooled thermal protection system has great influence on the engine of a hypersonic vehicle, and it is significant to obtain the thermal and stress distribution in the system. So an analytic estimation and numerical modeling are performed in this paper to investigate the behavior of an actively cooled thermal protection system. The analytic estimation is based on the electric analogy method and finite element analysis（FEA） is applied to the numerical simulation. Temperature and stress distributions are obtained for the actively cooled channel walls with three kinds of nickel alloys with or with no thermal barrier coating（TBC）. The temperature of the channel wall with coating has no obvious difference from the one with no coating, but the stress with coating on the channel wall is much smaller than that with no coating. Inconel X-750 has the best characteristics among the three Ni-based materials due to its higher thermal conductivity, lower elasticity module and greater allowable stress. Analytic estimation and numerical modeling results are compared with each other and a reasonable agreement is obtained.

A Computational Study on the Mechanism for the K_2CO_3-catalyzed Reaction of Carbon Dioxide and 1-Chlo-2-propanol

The microcosmic reaction mechanism of K2CO3-catalyzed 1-chlo-2-propanol and carbon dioxide has been investigated by density functional theory（DFT） at the GGA/PW91/DNP level.We optimize the geometric configurations of reactants,intermediates,transition states,and products.The energy analysis calculation approves the authenticity of intermediates and transition states.According to our calculations,four feasible reaction pathways are found.The main pathway of the reaction is ReA → IMA1 → TSA1 → IMA2 → IMA5 → TSA5 → P.Besides,we also in-vestigate the reaction mechanism of 1-chlo-2-propanol and carbon dioxide without K2CO3-catalyzation by the same theory and level.The computational results indicate that the activation barrier with K2CO3-catalyzed is smaller than the activation barrier without K2CO3-catalyzed.That is to say,K2CO3 can promote the reaction to give the product in a high yield,which is in agreement with the experimental results.

Hydrogen Diffusion in Aluminum Melts: An ab initio Molecular Dynamics Study

The diffusion process of hydrogen in aluminum melts was investigated by molecular dynamics simulation. The pair correlation function, first peak position, and coordination number was calculated and differences in the structural properties among Al-H, Cl-H, and Al-Cl pair were examined. The mechanism of chlorine on improving hydrogen diffusion was discussed. From an ab initio molecular dynamics calculations, the diffusivity of hydrogen in liquid aluminum as D（T）=（0.118×10-4 m2/s）exp（-0.316 eV/kT） is obtained, which is in good agreement with the experimental data. Correspondingly the diffusivity with presence of chlorine is promoted as D（T）=（0.09×10-4 m2/s）exp（-0.251 eV/kT）. It can be concluded that the diffusion of hydrogen in aluminum melts can be enhanced in the presence of chlorine.

Low-Energy Driven Ring-Opening Behavior of Benzocyclobutene Derivatives

It's urgent to develop benzocyclobutene(BCB)-based polymers with low curing temperature for temperature-sensitive applications such as liquid crystal displays(LCDs)and flexible electronics.Herein,the effect of substituents on the ring-opening behavior of BCB derivatives was investigated.The ring-opening activation energy barriers(ΔGA)of BCB derivatives with one or two substituents on the four-membered alkyl ring were systematically calculated using the B3LYP function.Both mono-and di-substituted BCBs adopted the conrotatory ring-opening process,obeying the Woodward-Hoffmann's Rules upon heating.The mono-/di-substituted BCBs exhibited 8.2%—69%lowerΔGA compared with BCB,attributed to the electronic effects of the substituents.Disubstituted BCBs with both electron-donating and electron-withdrawing groups,e.g.,1-NH_(2)-8-NO_(2)-BCB,demonstrated the lowestΔGA.In addition,BCB derivatives with amide/ester/acyloxy group modified on C1 position were synthesized as model molecules,and their ring-opening temperature can be decreased by 20℃ compared to the unsubstituted one,also consistent with our calculation results.This work combined theoretical calculation methods with experimental results to provide valuable insights into the design and synthesis of BCB derivatives and next-generation BCB functional packaging materials with low ring-opening temperature.