Enhancing the activity of FeNi bimetallic electrocatalysts on overall water splitting by Nd_(2)O_(3)-induced FeNi lattice contraction

The development of high-efficiency and cost-effective bifunctional electrocatalysts for overall water splitting remains a formidable challenge.Herein,FeNi-Nd_(2)O_(3) nanoparticles anchored on N-doped carbon nanotubes(FeNi-Nd_(2)O_(3)/NCN) are designed for highly effective overall water splitting via a facile two-step hydrothermal approach.The synthetic FeNi-Nd_(2)O_(3) hetero-trimers(Fe 2p-Ni 2p-Nd 3d orbital coupling)on NCN achieve excellent oxygen evolution reaction(OER) and hydrogen evolution reaction(HER) activities with overpotentials of 270 and 120 mV at 10 mA cm^(-2) in 1 M KOH solution.Moreover,a small voltage of 1.52 V at 10 mA cm^(-2) is achieved when FeNi-Nd_(2)O_(3)/NCN is assessed as bifunctional catalyst for overall water splitting,which is superior to the typically integrated Pt/C and RuO_(2) counterparts(1.54 V at 10 mA cm^(-2)).The related characterizations including X-ray absorption fine structure(XAFS)spectroscopy show that the remarkably improved activity is originated from Nd_(2)O_(3)-induced FeNi bimetallic lattice contraction.Furthermore,density functional theory(DFT) calculations indicate that the lattice contraction reduces binding energies of intermediates by downshifting the position of FeNi bimetallic d-band center relative to the Fermi level to optimize catalytic performance.Therefore,the Nd_(2)O_(3)-induced FeNi bimetallic lattice contraction may provide a new perspective for designing and synthesizing innovative catalytic systems.

基于Lattice Boltzmann方法的1-3型复合材料热传导特征

基于玻尔兹曼输运理论及相关的格子玻尔兹曼方法对1-3型复合材料的热传导特征以及等效的热传导系数进行了详细研究。首先给出了计算热传导问题的格子玻尔兹曼法二维九速度不可压缩热模型以及边界条件(恒温、绝热)的处理方式,并在此基础上探讨了圆形、椭圆形、矩形和随机夹杂的1-3型复合材料的传热特征和等效热导率等,展示了给定时刻下,结构上的温度分布特征以及结构上某点温度随时间的变化特征等。数值结果表明:尽管夹杂截面形状对等效热导率有一定的影响,组分仍是等效热导率最主要的影响因素。

Mn^(2+)掺杂对YAG∶Ce^(3+)荧光陶瓷发光性能的影响

过渡族金属Mn^(2+)掺杂的石榴石荧光陶瓷被认为是实现高显色激光照明的候选材料。然而,由于Mn^(2+)在不同配位环境下离子半径的多样性,Mn^(2+)掺杂石榴石陶瓷体系设计方案尚不明确。本文采用真空烧结技术制备得到不同浓度Mn^(2+)掺杂的YAG∶Ce^(3+)荧光陶瓷,并将Mn^(2+)分别设计进入八面体(OC)和十二面体(DO)格位。通过表征样品物相和显微结构、光致发光、荧光寿命、量子效率等,并通过LD激光器激发对荧光陶瓷的发光性能进行研究。实验结果表明,在添加电荷与体积补偿剂SiO_(2)的前提下,相比Mn^(2+)进入十二面体格位,Mn^(2+)进入八面体后石榴石的晶体结构更加稳定。因此,当Mn^(2+)的浓度控制在0.5%^(6)%(at)范围内,OC系列样品的量子效率高于DO系列样品。此外,OC系列样品的PL谱中位于588 nm和725 nm处的发射峰分别对应于Mn^(2+)占据八面体和十二面体格位的^(4)T_(1)→^(6)A_(1)电子跃迁,而DO系列样品中位于572 nm处的发射峰则源于Mn^(2+)占据扭曲的十二面体格位产生的电子跃迁。得益于Ce^(3+)→Mn^(2+)间高效的能量传递,将浓度为6%(at)的Mn^(2+)设计进入YAG∶Ce^(3+)中八面体格位制得荧光陶瓷,封装得到的激光白光光源的显色指数为70.8,相对色温为5117 K。本文对于Mn^(2+)掺杂的石榴石发光材料的开发研究是有力补充,也为提升YAG∶Ce^(3+)荧光陶瓷光谱中的红光成分,进而提高医疗、显示等领域的激光光源的显色性能提供借鉴。

低价锆氧化物Zr_(3)O的结构、热力学和弹性性质第一性原理研究

采用第一性原理系统地研究3种Zr_(3)O晶形(空间群分别为R3c(斜方六面体)、R32(斜方六面体)和P6322(六面体))的晶格动力学及其与温度相关的热力学和力学性质。计算得到的3种Zr_(3)O晶形的晶体结构参数与实验结果一致。此外,证明3种Zr_(3)O结构在动力学和热力学上均具有稳定性。获得了3种Zr_(3)O晶形在0~1500 K温度范围内的熵、焓、吉布斯自由能、比热容、热膨胀系数和弹性模量等性质。发现3种Zr_(3)O晶形在0K时的相对稳定性顺序为Zr_(3)O(R3c)>Zr_(3)O(R32)>Zr_(3)O(P6_(3)22);然而,在50 K时Zr_(3)O(R3c)转变成Zr_(3)O(R32),在540K时转变为Zr_(3)O(P6_(3)22)。相较于其他2种Zr_(3)O相,Zr_(3)O(R32)表现出更优越的力学性能。

Stereolithographic 3D Printing-Based Hierarchically Cellular Lattices for High-Performance Quasi-Solid Supercapacitor

3D printing-based supercapacitors have been extensively explored,yet the rigid rheological requirement for corresponding ink preparation significantly limits the manufacturing of true 3D architecture in achieving superior energy storage.We proposed the stereolithographic technique to fabricate the metallic composite lattices with octet-truss arrangement by using electroless plating and engineering the 3D hierarchically porous graphene onto the scaffolds to build the hierarchically cellular lattices in quasi-solid supercapacitor application.The supercapacitor device that is composed of composite lattices span several pore size orders from nm to mm holds promising behavior on the areal capacitance(57.75 mF cm-2),rate capability(70% retention,2-40 mA cm-2),and long lifespan(96% after 5000 cycles),as well as superior energy density of 0.008 mWh cm-2,which are comparable to the state-of-the-art carbon-based supercapacitor.By synergistically combining this facile stereolithographic 3D printing technology with the hierarchically porous graphene architecture,we provide a novel route of manufacturing energy storage device as well as new insight into building other high-performance functional electronics.

Methane Oxidation to Synthesis Gas Using Lattice Oxygen of La_(1-x)Sr_xMO_(3-λ)(M =Fe,Mn) Perovskite Oxides Instead of Molecular Oxygen

In this paper, the partial oxidation of methane to synthesis gas using lattice oxygen of La1- SrxMO3-λ (M=Fe, x Mn) perovskite oxides instead of molecular oxygen was investigated. The redox circulation between 11% O2/Ar flow and 11% CH4/He flow at 900℃ shows that methane can be oxidized to CO and H2 with a selectivity of over 90.7% using the lattice oxygen of La1- SrxFeO3-λ (x≤0.2) perovskite oxides in an appropriate reaction condition, while the lost lattice x oxygen can be supplemented by air re-oxidation. It is viable for the lattice oxygen of La1- SrxFeO3-λ (x≤0.2) perovskite x oxides instead of molecular oxygen to react with methane to synthesis gas in the redox mode.

Multidimensional In_(2)O_(3)/In_(2)S_(3) heterojunction with lattice distortion for CO_(2) photoconversion

Photocatalytic CO_(2)reduction to sustainably product of fuels is a potential route to achieve clean energy conversion.Unfortunately,the sluggish charge transport dynamics and poor CO_(2)activation performance result in a low CO_(2)conversion efficiency.Herein,we develop a multidimensional In_(2)O_(3)/In_(2)S_(3)(IO/IS)heterojunction with abundant lattice distortion structure and high concentration of oxygen defects.The close contact interfaces between the junction of the two phases ensure undisturbed transmission of electrons with high‐speed.The increased free electron concentration promotes the adsorption and activation of CO2 on the catalyst surface,leaving the key intermediate*COOH at a lower energy barrier.The perfect combination of the band matching oxide and sulfide effectively reduces the internal energy barrier of the CO2 reduction reaction.Furthermore,the lattice distortion structure not only provides additional active sites,but also optimizes the kinetics of the reaction through microstructural regulation.Remarkably,the optimal IO/IS heterojunction exhibits superior CO_(2)reduction performance with CO evolution rate of 12.22μmol g^(−1)h^(−1),achieving about 4 times compared to that of In_(2)O_(3)and In2S3,respectively.This work emphasizes the importance of tight interfaces of heterojunction in improving the performance of CO_(2)photoreduction,and provides an effective strategy for construction of heterojunction photocatalysts.

Lattice Effect on Magnetic and Electrical Properties of Ln_(2/3)Pb_(1/3)MnO_3(Ln=La,Pr,Nd)Films

Lattice effect on magnetic and electrical transport properties of Ln2/3Pb1/3MnO3 （Ln=La, Pr, Nd） films prepared by RF magnetron sputtering technique were investigated. With the decrease of the average ions radius 〈rA〉, the structure of Ln2/3Pb1/3MnO3 （Ln=La, Pr, Nd） targets transit from the rhombohedral phase to the orthorhombic phase, and the Curie temperature reduces rapidly with the decrease of 〈rA〉. The electrical properties show that films are the metallic state which can be fitted to the formula： ρ（T）=ρ0 ＋ ρ1T^2 ＋ ρ2T^4.5 at low temperatures. The temperature range of the ferromagnetic metallic state becomes narrow with the decrease of 〈rA〉. The phenomenon can be explained by the lattice effect.

Spin frustration and magnetic ordering in triangular lattice antiferromagnet Ca_3CoNb_2O_9

We synthesized a quasi-two-dimensional distorted triangular lattice antiferromagnet Ca3CoNb2O9, in which the effective spin of Co2＋is 1/2 at low temperatures, whose magnetic properties were studied by dc susceptibility and magnetization techniques. The x-ray diffraction confirms the quality of our powder samples. The large Weiss constant θCW --55 K and the low Neel temperature TN- 1.45 K give a frustration factor f =｜ θCW/TN｜≈ 38, suggesting that Ca3 Co Nb2O9resides in strong frustration regime. Slightly below TN, deviation between the susceptibility data under zero-field cooling（ZFC）and field cooling（FC） is observed. A new magnetic state with 1/3 of the saturate magnetization Ms is suggested in the magnetization curve at 0.46 K. Our study indicates that Ca3 Co Nb2O9is an interesting material to investigate magnetism in triangular lattice antiferromagnets with weak anisotropy.

Blade Segment with a 3D Lattice of Diamond Grits Fabricated via an Additive Manufacturing Process

Diamond tools with orderly arrangements of diamond grits have drawn considerable attention in the machining field owing to their outstanding advantages of high sharpness and long service life.This diamond super tool,as well as the manufacturing equipment,has been unavailable to Chinese enterprises for a long time due to patents.In this paper,a diamond blade segment with a 3D lattice of diamond grits was additively manufactured using a new type of cold pressing equipment(AME100).The equipment,designed with a rotary working platform and 16 molding stations,can be used to additively manufacture segments with diamond grits arranged in an orderly fashion,layer by layer;under this additive manufacturing process,at least 216000 pcs of diamond green segments with five orderly arranged grit layers can be produced per month.The microstructure of the segment was observed via SEM and the diamond blade fabricated using these segments was compared to other commercial cutting tools.The experimental results showed that the 3D lattice of diamond grits was formed in the green segment.The filling rate of diamond grits in the lattice could be guaranteed to be above 95%;this is much higher than the 90%filling rate of the automatic array system(ARIX).When used to cut stone,the cutting amount of the blade with segments made by AME100 is two times that of ordinary tools,with the same diamond concentration.When used to dry cut reinforced concrete,its cutting speed is 10%faster than that of ARIX.Under wet cutting conditions,its service life is twice that of ARIX.By applying the machine vision online inspection system and a special needle jig with a negative pressure system,this study developed a piece of additive manufacturing equipment for efficiently fabricating blade segments with a 3D lattice of diamond grits.

Magnetoresistances and magnetic entropy changes associated with negative lattice expansions in NaZn13-type compounds LaFeCoSi

Magnetoresistances and magnetic entropy changes in NaZn13-type compounds La（Fel-xCox）11.9Si1.1 （x=0.04, 0.06, and 0.08） with Curie temperatures of 243 K, 274 K, and 301 K, respectively, are studied. The ferromagnetic ordering is accompanied by a negative lattice expansion. Large magnetic entropy changes in a wide temperature range from ～230 K to ～320 K are achieved. Raising Co content increases the Curie temperature but weakens the magnetovolume effect, thereby causing a decrease in magnetic entropy change. These materials exhibit a metallic character below Tc, whereas the electrical resistance decreases abruptly and then recovers the metal-like behaviour above Tc. Application of a magnetic field retains the transitions via increasing the ferromagnetic ordering temperature. An isothermal increase in magnetic field leads to an increase in electrical resistance at temperatures near but above Tc, which is a consequence of the field-induced metamagnetic transition from a paramagnetic state to a ferromagnetic state.

NaPO_(3)高压结构行为的第一性原理理论研究

探索PO_(6)配位八面体的高压晶体化学行为是理解磷的高压化学性质、了解磷在下地幔中可能的赋存方式及磷的地球化学循环的重要基础。在0~80 GPa压力范围内,对MgSiO_(3)等电子体的NaPO_(3)开展第一性原理密度泛函理论研究,通过对其常压β相(P2_(1)/n)、透辉石相(C2/c)、钛铁矿相(R3^(-))、斜方钙钛矿相(Pnma)和立方钙钛矿相(Pm3m)的几何优化和总能对比,获得了NaPO_(3)的结构相变序列及相变压力:P2_(1)/n→C2/c(2 GPa)→R3^(-)(20 GPa)→Pnma(50 GPa),相变导致的体积变化分别为7.1%、11.5%和9.0%。Pm3m-NaPO_(3)的声子色散曲线在R点和M点呈现出显著且相似的虚频,而Pnma-NaPO_(3)在整个布里渊区均表现为实频,表明Pnma-NaPO_(3)动力学稳定。Pnma-NaPO_(3)的晶格常数、P-O键长、P-O-P键角、NaO12和PO_(6)多面体体积比V_(NaO12)/VPO_(6)与压力的关系表明,PO_(6)八面体在计算的整个压力范围内都较规则,且NaO12多面体的压缩性比PO_(6)八面体的压缩性更大。电子结构计算表明,在Pnma-NaPO_(3)的PO_(6)八面体中,P的3p和3s轨道与O的2p轨道强烈混合,P-O键表现出的强共价性对稳定其斜方钙钛矿结构发挥了关键作用。

Effects of anharmonic lattice distortion on orbital and magnetic orderings in KCuF_3

Lattice, magnetic and orbital structures in KCuF3 are self-consistently determined by our cluster self-consistent field approach based on a spin-orbital-lattice Hamiltonian. Two stable structures are obtained and found to be degenerate, which confirms the presence of the coexistent phases observed experimentally. We clearly show that due to the inherent frustration, the ground state of the system only with the superexchange interaction is degenerate; while the Jahn-Teller distortion, especially the anharmonic effect, stabilizes the orbital ordered phase at about 23% in the x2-y2 orbit and at 77% in the 3z2-r2 orbit. Meanwhile the magnetic moment of Cu is considerably reduced to 0.56μB, and magnetic coupling strengths are highly anisotropic, Jx/Jxy ≈ 18. These results are in good agreement with the experiments, implying that the anharmonic Jahn-Teller effect plays an essential role in stabilising the orbital ordered ground state of KCuF3.

The 3D solitons and vortices in 3D discrete monatomic lattices with cubic and quartic nonlinearity

By virtue of the method of multiple-scale and the quasi-discreteness approach, we have discussed the nonlinear vibration equation of a 3D discrete monatomic lattice with its nearest-neighbours interaction. The 3D simple cubic lattices have the same localized modes as a 1D discrete monatomic chain with cubic and quartic nonlinearity. The nonlinear vibration in the 3D simple cubic lattice has 3D distorted solitons and 3D envelop solitons in the direction of kx = ky = kz = k and k = ±π/6α0 in the Brillouin zone, as well as has 3D vortices in the direction of kx = ky = kz = k and k = ±π/α0 in the Brillouin zone.

Lattice configurations in spin-1 Bose–Einstein condensates with the SU(3) spin–orbit coupling

We consider the SU(3) spin–orbit coupled spin-1 Bose–Einstein condensates in a two-dimensional harmonic trap. The competition between the SU(3) spin–orbit coupling and the spin-exchange interaction results in a rich variety of lattice configurations. The ground-state phase diagram spanned by the isotropic SU(3) spin–orbit coupling and the spin–spin interaction is presented. Five ground-state phases can be identified on the phase diagram, including the plane wave phase, the stripe phase, the kagome lattice phase, the stripe-honeycomb lattice phase, and the honeycomb hexagonal lattice phase. The system undergoes a sequence of phase transitions from the rectangular lattice phase to the honeycomb hexagonal lattice phase, and to the triangular lattice phase in spin-1 Bose–Einstein condensates with anisotrpic SU(3) spin–orbit coupling.

Study on lattice vibrational properties and Raman spectra of Bi_2Te_3 based on density-functional perturbation theory

We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states （DOS） of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.

Superfluid states in α–T_(3) lattice

The superfluid states of attractive Hubbard model in α–T_(3) lattice are investigated. It is found that one usual needs three non-zero superfluid order parameters to describe the superfluid states due to three sublattices. When two hopping amplitudes are equal, the system has particle–hole symmetry. The flat band plays an important role in superfluid pairing near half filling. For example, when the filling factor falls into the flat band, the large density of states in the flat band favors superfluid pairing and the superfluid order parameters reach relatively large values. When the filling factor is in the gap between the flat band and upper band, the superfluid order parameters take small values due to the vanishing of density of states. The superfluid order parameters show nonmonotonic behaviors with the increase of filling factor. At last, we also investigate the edge states with open boundary conditions. It is shown that there exist some interesting edge states in the middle of quasi-particle bands.

Quantum critical behavior in an antiferromagnetic heavy-fermion Kondo lattice system(Ce(1-x)Lax)2Ir3Ge5

The measurements on temperature dependences of magnetic susceptibility χ（T）, specific heat C（T）, and electrical resistivity ρ（T） were carried out for the antiferromagnetic（AFM）（Ce（1-x）Lax）2Ir3Ge5（0 ≤ x ≤ 0.66） system. It was found that the Neel temperature TNdecreases with increasing La content x, and reaches 0 K near a critical content xcr =0.6. A new phase diagram was constructed based on these measurements. A non-Fermi liquid behavior in ρ（T） and a log T relationship in C（T） were found in the samples near xcr, indicating them to be near an AFM quantum critical point（QCP） with strong spin fluctuation. Our finding indicates that（Ce（1-x）Lax）2Ir3Ge5 may be a new platform to search for unconventional superconductivity.

Investigation of lattice capacity effect on Cu2+-doped SnO2 solid solution catalysts to promote reaction performance toward NOx-SCR with NH3

To understand the effect of the doping amount of Cu^2+ on the structure and reactivity of SnO2 in NOx-SCR with NH3, a series of Sn-Cu-O binary oxide catalysts with different Sn/Cu ratios have been prepared and thoroughly characterized. Using the XRD extrapolation method, the SnO2 lattice capacity for Cu^2+ cations is determined at 0.10 g Cu O per g of SnO2, equaling a Sn/Cu molar ratio of 84/16. Therefore, in a tetragonal rutile SnO2 lattice, only a maximum of 16% of the Sn4+ cations can be replaced by Cu^2+ to form a stable solid solution structure. If the Cu content is higher, Cu O will form on the catalyst surface, which has a negative effect on the reaction performance. For samples in a pure solid solution phase, the number of surface defects increase with increasing Cu content until it reaches the lattice capacity, as confirmed by Raman spectroscopy. As a result, the amounts of both active oxygen species and acidic sites on the surface, which critically determine the reaction performance, also increase and reach the maximum level for the catalyst with a Cu content close to the lattice capacity. A distinct lattice capacity threshold effect on the structure and reactivity of Sn-Cu binary oxide catalysts has been observed. A Sn-Cu catalyst with the best reaction performance can be obtained by doping the SnO2 matrix with the lattice capacity amount of Cu^2+.

A Modified Lattice Model of the Reversible Effect of Axial Strain on the Critical Current of Polycrystalline REBa2Cu3O7-δ Films

The strain effect on the critical current is one of the most important properties for polycrystalline YBa2 Cu3O7-δ （REBCO, RE： rare earth） films, in which the reversible effect is intrinsic in the range of strain 0 and the irreversible strain εirr. By introducing the applied strain, a modified grain boundaries （GBs） in the REBCO film is developed. lattice model combining the strain and misorientation of A good agreement of the calculation on the lattice model with the experimental data shows that the lattice model is able to well describe the reversible effect of axial strain on the critical current of the REBCO film, and provides a good understanding of the mechanism of the reversible effect of the strain. Moreover, the effects of the crystallographic texture of the REBCO film and the residual strain εr on the variation of the critical current with the applied strain are extensively investigated. Furthermore by using the developed lattice model, the irreversible strain εirr of the REBCO film can be theoretically determined by comparing the calculation of the critical current-strain curve with the experimental data.