FCC金属空位的MAEAM理论研究

应用涉及更远邻原子的改进分析型嵌入原子方法(MAEAM)计算了面心立方(fcc)金属(Ag,Al,Au,Cu,Ir,Ni,Pd,Pt,Rh)的空位性能.在MAEAM计算中,考虑了远邻原子相互作用和单空住迁移能,对两体势进行了坚挺处理,并采用新的截尾函数和加强光滑连接条件对两体势作了截尾处理.同时为了更好的符合面心立方晶体的结合能、弹性常数和平衡条件,调整了多体势的模型常数.未弛豫空住性能计算中考虑了两体势的截尾距离和电子密度分布函数的截尾距离之间近邻原子的作用以及双空位迁移途径周围的原子非对称分布.结果与其它方法计算结果基本一致,但更加接近实验值.对双空住迁移能的计算结果有利地说明了fcc金属双空住5种迁移途径的扩散机制.

Solvothermal fabrication of Bi_(2)MoO_(6) nanocrystals with tunable oxygen vacancies and excellent photocatalytic oxidation performance in quinoline production and antibiotics degradation

Novel Bi_(2)MoO_(6) nanocrystals with tunable oxygen vacancies have been developed via a facile low-cost approach with the assistance of a glyoxal reductant under solvothermal conditions.With the introduction of oxygen vacancies,the optical absorption of Bi_(2)MoO_(6) is extended and its bandgap narrowed.Oxygen vacancies not only lead to the appearance of a defect band level in the forbidden band but can also result in a minor up-shift of the valence band maximum,promoting the mobility of photogenerated holes.Moreover,oxygen vacancies can act as electron acceptors,temporarily capturing electrons excited by light and reducing the recombination of electrons and holes.At the same time,oxygen vacancies help to capture oxygen,which reacts with the captured photogenerated electrons to generate more superoxide radicals(·O_(2)-)to participate in the reaction,thereby significantly promoting the redox performance of the photocatalyst.From Bi_(2)MoO_(6) containing these oxygen vacancies(OVBMO),excellent photocatalytic performance has been obtained for the oxidation of 1,2,3,4-tetrahydroquinoline to produce quinoline and cause antibiotic degradation.The reaction mechanism of the oxidation of 1,2,3,4-tetrahydroquinoline to quinoline over the OVBMO materials is elucidated in terms of heterogeneous Catal.via a radical pathway.

Asymptotic Iteration Method for Energies of Inversely Linear Potential with Spatially Dependent Mass

The bound-state solution of the position dependent mass Klein-Gordon equation including inversely linear potential is obtained within the framework of the asymptotic iteration method. The relation between the scalar and vector potentials is considered to S（x） = V（x）（β - 1）. In particular, it is shown that the corresponding method exactly reproduces the spectrum of linearly inversely potentials with spatially dependent mass.

Perturbation to Noether-Lie Symmetry and Adiabatic Invariants for Mechanical Systems in Phase Space

Based on the concept of adiabatic invariant,the perturbation to Noether-Lie symmetry and adiabatic invariants for mechanical systems in phase space are studied.The criterion of the Noether-Lie symmetry for the perturbed system is given,and the definition of the perturbation to Noether-Lie symmetry for the system under the action of small disturbance is presented.Meanwhile,the Noether adiabatic invariants and the generalized Hojman adiabatic invariants of the perturbed system are obtained.

Light energy conversion device for photocatalyst 2.0%WO_3-TiO_2 with oxygen vacancies for water splitting

Using carbon felt, polytetrafluoroethylene latex and powder catalyst to assembly a light energy conversion device, the photocatalytic activity of catalyst 2.0%WO3-TiO2 （2%WO3 compounding TiO2） with oxygen vacancies was studied through the water splitting for O2 evolution, using a high pressure mercury lamp as the light source and Fe^3＋ as the electron acceptor in two different devices： an ordinary photolysis device with catalyst powder suspending through a magnetic stirrer and a self-assembly light energy conversion device. The results show that after 12 h irradiation, the photocatalytic activity of 2.0%WO3-TiO2 with oxygen vacancies in the self-assembly light energy conversion device is higher than that of the ordinary photolysis device, and the amount of oxygen evolution is about 12 and 9 mmol/L respectively in these two devices. After 12 h, the rates of 02 evolution are slow in each device and the photocatalyst almost loses the photoactivity in the ordinary photolysis device. So, compared with the ordinary photocatalytic device, the rate of oxygen evolution and the life time of the catalyst are improved in the self-assembly light energy conversion device.

Engineering oxygen vacancy on rutile TiO_2 for efficient electron-hole separation and high solar-driven photocatalytic hydrogen evolution

Oxygen vacancy（VO） plays a vital role in semiconductor photocatalysis. Rutile TiO2 nanomaterials with controllable contents of VO（0–2.18%） are fabricated via an insitu solid-state chemical reduction strategy, with color from white to black. The bandgap of the resultant rutile TiO2 is reduced from 3.0 to 2.56 e V, indicating the enhanced visible light absorption. The resultant rutile TiO2 with optimal contents of VO（2.07%） exhibits a high solar-driven photocatalytic hydrogen production rate of 734 μmol h-1, which is about four times as high as that of the pristine one（185 μmol h-1）. The presence of VOelevates the apparent Fermi level of rutile TiO2 and promotes the efficient electronhole separation obviously, which favor the escape of photogenerated electrons and prolong the life-time（7.6×103 ns） of photogenerated charge carriers, confirmed by scanning Kelvin probe microscopy, surface photovoltage spectroscopy and transient-state fluorescence. VO-mediated efficient photogenerated electron-hole separation strategy may provide new insight for fabricating other high-performance semiconductor oxide photocatalysts.

Cooperation of oxygen vacancies and 2D ultrathin structure promoting CO2 photoreduction performance of Bi4Ti3O12

Reduction of CO2to solar fuels by artificial photosynthesis technology has attracted considerable attention. However, insufficient separation of charge carriers and weak CO2adsorption hamper the photocatalytic CO2 reduction activity. Herein, we tackle these challenges by introducing oxygen vacancies (OVs) on the two-dimensional Bi4Ti3O12ultrathin nanosheets via a combined hydrothermal and postreduction process. Selective photodeposition experiment of Pt over Bi4Ti3O12discloses that the ultrathin structure shortens the migration distance of photo-induced electrons from bulk to the surface, benefiting the fast participation in the CO2reduction reaction. The introduction of OVs on ultrathin Bi4Ti3O12 nanosheets leads to enormous amelioration on surface state and electronic structure, thereby resulting in enhanced CO2adsorption, photoabsorption and charge separation efficiency. The photocatalytic experiments uncover that ultrathin Bi4Ti3O12nanosheets with OVs reveal a largely enhanced CO2photoreduction activity for producing CO with a rate of 11.7 lmol g-1h-1in the gas–solid system, 3.2 times higher than that of bulk Bi4Ti3O12. This work not only yields efficient ultrathin photocatalysts with OVs, but also furthers our understanding on enhancing CO2reduction via cooperative tactics.

High-performance proton-conducting solid oxide fuel cells using the first-generation Sr-doped LaMnO_(3) cathode tailored with Zn ions

Sr-doped LaMnO_(3)(LSM)which is the firstgeneration cathode for solid oxide fuel cells(SOFC;)has been tailored with Zn ions,aiming to achieve improved protonation ability for proton-conducting SOFCs(H-SOFCs).The new Sr and Zn co-doped LaMnO_(3)(LSMZ)can be successfully synthesized.The first-principle studies indicate that the LSMZ improves the protonation of LSM and decreases the barriers for oxygen vacancy formation,leading to high performance of the LSMZ cathode-based cells.The proposed LSMZ cell shows the highest fuel cell performance among ever reported LSMbased H-SOFCs.In addition,the superior fuel cell performance does not impair its stability.LSMZ is stable against CO_(2),as demonstrated by both in-situ CO_(2)corrosion tests and the first-principles calculations,leading to good long-term stability of the cell.The Zn-doping strategy for the traditional LSM cathode with high performance and good stability brings back the LSM cathode to intermediate temperatures and paves a new way for the research on the LSM-based materials as cathodes for SOFCs.

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

In this work,we develop a new many-body potential for alpha-hafnium(α-Hf)based on the second moment approximation of tight-binding(TB-SMA)theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function.All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy,lattice constants,elastic constants,vacancy formation energy,structure stability and equation of state.By using the present model,the melting point,melt heat,thermal expansion coefficient,point defects,and low-index surface energies ofα-Hf were calculated through molecular dynamics simulations.Comparing with experiment observations from others,it is shown that these properties can be reproduced reasonably by the present model,some results being more consistent to the experimental data than those by previous suggested models.This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals.

Boosting the lithium-ion storage performance of perovskite Sr_(x)VO_(3-δ) via Sr cation and O anion deficient engineering

Perovskite SrVO_(3) has been investigated as a promising lithium storage anode where the V cation plays the role of the redox center,combining excellent cycle stability and safe operating potential versus Li metal plating,with limited capacity.Here,we demonstrate the possibility to boost the lithium storage properties,by reducing the non-redox active Sr cation content and fine-tuning the O anion vacancies while maintaining a non-stoichiometric Sr_(x)VO_(3-δ) perovskite structure.Theoretical investigations suggest that Sr vacancy can work as favorable Li^(+) storage sites and preferential transport channels for guest Li^(+) ions,contributing to the increased specific capacity and rate performance.In contrast,inducing O anion vacancy in Sr_(x)VO_(3-δ) can improve rate performance while compromising the specific capacity.Our experimental results confirm the enhancement of specific capacities by fine adjusting the Sr and O vacancies,with a maximum capacity of 444 mAh g^(-1) achieved with Sr_(0.63)VO_(3-δ),which is a 37%increase versus stoichiometric SrVO_(3).Although rich defects have been induced,Sr_(x)VO_(3-δ) electrodes maintain a stable perovskite structure during cycling versus a LiFePO_(4) cathode,and the full-cell could achieve more than 6000 discharge/charge cycles with 80%capacity retention.This result highlights the possibility to use the cation defective-based engineering approach to design high-capacity perovskite oxide anode materials.

Synthesis of ultrathin Co2AlO4 nanosheets with oxygen vacancies for enhanced electrocatalytic oxygen evolution

In this work, we reported the synthesis of twodimensional spinel structure of ultrathin Co2AlO4 nanosheets via dealloying and subsequent annealing processes. Oxygen vacancy defects were further introduced into Co2AlO4 nanosheets by a mild solvothermal reduction method, resulting in large electrochemical surface area and high active site densities, making the related Co atoms get electrons, and producing more empty orbitals. The positive charge of Co and Al atoms adjacent to the O vacancies in VO-rich Co2AlO4 reduced significantly, that is, more electrons are concentrated on the Co and Al atoms. Those electrons closed to the Fermi level have a promoting effect during the H2O activation. As a result, the obtained ultrathin Co2AlO4 nanosheets with oxygen vacancies show a low overpotential of 280 m V at the current density of 10 mA cm^-2 and a small Tafel slope of70.98 m V dec^-1. Moreover, it also displays a remarkable stability in alkaline solution, which is superior to most of the reported Co3O4 electrocatalysts. The present work paves a new way to achieve efficient new energetic materials for sustainable community.

Defects production and mechanical properties of typical metal engineering materials under neutron irradiation

Maintaining the safety and reliability of nuclear engineering materials under a neutron irradiation environment is significant. Atomic-scale simulations are conducted to investigate the mechanism of irradiation-induced vacancy formation in CLAM, F82 H and α-Fe with different neutron energies and objective laws of the effect of vacancy concentration on mechanical properties of α-Fe. Damage of these typical metal engineering materials caused by neutrons is mainly displacement damage, while the displacement damage rate and the non-ionizing effect of neutrons decrease with the increase of neutron energy. The elastic modulus, yield strength, and ultimate strength of α-Fe are in the order of magnitude of GPa. However, the elastic modulus is not constant but decreases with the increase of strain at the elastic deformation stage. The ultimate strength reaches its maximum value when vacancy concentration in α-Fe is 0.2%. On this basis, decreasing or increasing the number of vacancies reduces the ultimate strength.

New decoding scheme for product accumulate code over an optical PPM channel

A new decoding scheme for product accumulate (PA) code over a space optical Poisson/ pulse-position modulation (PPM) channel is investigated. In this scheme, the PPM and the accumulator of the PA code are taken as a single inner code, decoded with an iterative demodulating-decoding technique based on Bahl-Cocke-Jelinek-Raviv (BCJR) algorithm, rather than belief propagation (BP) algorithm in the original scheme. Simulation results show that this scheme provides much better bit error rate (BER) performance. At a BER of 10-5, the new scheme has a gain of 1.8 dB more than the original one. In addition, extrinsic information transfer (EXIT) charts are employed to analyze and compare the performance. The results indicate that the new scheme has not only better BER performance, but also lower error floor.