磷酸钛氧钾(KTP)型晶体结构敏感性能

大量实验结果表明：由于ＫＴＰ（磷酸钛氧钾）晶体结构的多样性，通过掺质晶体生长或离子交换处理技术，可形成一系列ＫＴＰ型晶体．当掺质原子进入晶体结构后，ＫＴＰ型晶体结构与ＫＴＰ相比，会发生微小或局部的变化，这种微小或局部的变化往往导致了晶体宏观物理性能的变化，这种性能的变化称为ＫＴＰ型晶体结构敏感性能．结构敏感性能有时可用来调谐晶体的非线性光学性能，从而拓宽了ＫＴＰ晶体的应用范围．

New method of preparing 2D photonic crystals with big scale based on UV photosensitivity

A new method based on UV photosensitivity is proposed to fabricate big scale two dimensional photonic crystal.The optical transmission properties of designed periodic structure are investigated by numerical analysis.The results show that the 2D photonic crystal fabricated by the new method has a desirable photonic bandgap of TE mode.

Understanding the Effect of the Exchange-Correlation Functionals on Methane and Ethane Formation over Ruthenium Catalysts

Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.

Molecular dynamics study on the relationships of modeling,structural and energy properties with sensitivity for RDX-based PBXs

In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.

Graphene-supported platinum catalysts for fuel cells

Increasing concerns with non-renewable energy sources drive research and development of sustainable energy technology. Fuel cells have become a central part in solving challenges associated with energy conversion. This review summarizes recent development of catalysts used for fuel cells over the past 15 years. It is focused on polymer electrolyte membrane fuel cells as an environmentally benign and feasible energy source. Graphene is used as a promising support material for Pt catalysts. It ensures high catalyst loading, good electro- catalysis and stability. Attention has been drawn to structural sensitivity of the catalysts, as well as polymetallic and nanos- tructured catalysts in order to improve the oxygen reduction reaction. Characterization methods including electrochemical, microscopic and spectroscopic techniques are summarized with an overview of the latest technological advances in the field. Future perspective is given in a form of Pt-free catalysts, such as microbial fuel cells for long-term development.