Fabricating Dual-Atom Iron Catalysts for Efficient Oxygen Evolution Reaction: A Heteroatom Modulator Approach

Understanding the thermal aggregation behavior of metal atoms is important for the synthesis of supported metal clusters. Here, derived from a metal–organic framework encapsulating a trinuclear Fe^III₂Fe^II complex (denoted as Fe₃) within the channels, a well-defined nitrogen-doped carbon layer is fabricated as an ideal support for stabilizing the generated iron nanoclusters. Atomic replacement of Fe^II by other metal(II) ions (e.g., Zn^II/Co^II) via synthesizing isostructural trinuclear-complex precursors (Fe₂Zn/Fe₂Co), namely the “heteroatom modulator approach”, is inhibiting the aggregation of Fe atoms toward nanoclusters with formation of a stable iron dimer in an optimal metal–nitrogen moiety, clearly identified by direct transmission electron microscopy and X-ray absorption fine structure analysis. The supported iron dimer, serving as cooperative metal–metal site, acts as efficient oxygen evolution catalyst. Our findings offer an atomic insight to guide the future design of ultrasmall metal clusters bearing outstanding catalytic capabilities.     

Suppressing Strong Exciton–Phonon Coupling in Blue Perovskite Nanoplatelet Solids by Binary Systems

Quasi-two-dimensional (2D) perovskites are promising candidates for light generation owing to their high radiative rates. However, strong exciton–phonon interactions caused by mechanical softening of the surface act as a bottleneck in improving their suitability for a wide range of lighting and display applications. Moreover, it is not easily available to tune the phonon interactions in bulk films. Here, we adopt bottom-up fabricated blue emissive perovskite nanoplatelets (NPLs) as model systems to elucidate and as well as tune the phonon interactions via engineering of binary NPL solids. By optimizing component domains, the phonon coupling strength can be reduced by a factor of 2 driven by the delocalization of 2D excitons in out-of-plane orientations. It shows the picosecond energy transfer originated from the Förster resonance energy transfer (FRET) efficiently competes with the exciton–phonon interactions in the binary system.     

3d过渡金属掺杂M_2@Si_(20)(M=Sc-Zn)团簇的密度泛函理论研究

利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高.     

Thermal analysis of beamline heat load components due to increased power delivery from EAST neutral beam injector

Journal of Thermal Analysis and Calorimetry - According to EAST’s experimental plan, the long-pulse and high-power operation of neutral beam injector is the requirement for EAST. In this...     

Synthesis of Caffeic Acid Sulphonamide Derivatives and Preliminary Exploration of Their Biological Applications

Structural modification of native compounds is an effective way to develop new drugs with increased pharmacological activities and improved material characteristics. In this study, caffeic acid sulphonamide derivatives(CSs) were synthesised by conjugating sulphonamides to the backbone of caffeic acid. The structures of these derivatives were elucidated by means of Fourier transform infrared spectroscopy(FTIR), ¹H NMR, ¹³C NMR, and electrospray ionization mass spectroscopy(ESI-MS). A content determination method was established by ultraviolet detection. The lipophilicity, 2,2-diphenyl-1-picrylhydrazy free radical(DPPH) scavenging capacity, anti-coagulant effects, anti-bacterial activity, cytotoxicity, in vitro anti-proliferative activity against tumour cells, and the ability of the compounds to promote the proliferation of chondrocytes were evaluated. The results indicate that CSs exhibit strong DPPH scavenging activity, high lipophilicity, good anti-coagulant activities, wide anti-bacterial activity range, low cytotoxicity, and an excellent ability to promote chondrocyte proliferation.     

An Intuitive Electric-field Contribution Decomposition Model for Chemical Processes and Its Applications on Diels-Alder Reactions

External electric field(EEF) has shown its advantages in tuning chemical reaction as an efficient and feasible-to-control tool. In this paper, we explored the mechanisms of three EEF-regulated Diels-Alder reactions including two traditional-DA reactions to form two C-C single bonds and a hetero-DA reaction to form both a C-C and a C-O bond, respectively, and introduced an EEF contribution decomposition(ECD) model to understand how the EEF coupled with the intrinsic nuclear and electronic redistributions so as to affect chemical reaction. The ECD model, by decomposing the overall EEF effects into geometry re-equilibrium and static induction parts, can give a clear and quantitative picture of a physical quantity change upon EEF, as demonstrated on relative energies, activation barriers, charge distribution and dipole moments. The ECD analyses will shed light on the effective tuning of chemical reactions by the electric field.     

基于不确定理论的铁路货运需求预测

合理预测铁路货运需求是铁路管理部门建设、运营等决策基础。为应对铁路货运需求的复杂变化,基于Pearson相关性分析方法筛选出铁路货运需求的七个具有关键影响的因素,并结合不确定理论建立不确定多元线性回归模型,相应的铁路货运预测结果由传统单一值变成可能的需求区间范围,更加符合处于不确定环境下的铁路货运需求实际情况。选取国家统计局2004~2016年相关数据进实证研究,并与回归模型以及BP模型的预测结果对比分析,实验表明不确定多元线性回归的预测结果更加精确。     

241Am-Be中子参考辐射的蒙特卡罗模拟研究

研究用于校准场所中子剂量监测仪表的241Am-Be中子参考辐射场计量特性。采用蒙特卡罗方法模拟了空气自由中子参考辐射(FRNR),GB/T 14055规定的最小尺寸中子参考辐射(SRNR)和实际中子参考辐射(ARNR)中不同检验点处中子周围剂量当量率、散射中子占比和能谱分布特征。研究结果表明,空气对FRNR中的剂量率和能谱分布影响小,近似为理想中子参考辐射;采用5%含硼聚乙烯作屏蔽的最小尺寸SRNR可减少热中子,降低散射中子占比,影锥法不适用于小尺寸中子参考辐射中对散射中子的修正;ARNR中的散射中子更少、占比更低,影锥法所得散射中子占比与理论值基本一致。     

基于深度学习的离轴菲涅耳数字全息非线性重构

针对离轴菲涅耳数字全息图,提出基于深度学习的单幅数字全息非线性重构方法 .采用经典的菲涅耳衍射积分模拟数字全息成像以供给网络训练所需样本,利用深度卷积残差神经网络通过学习数字全息图与相关物像之间的非线性数学映射关系实现全息图的物像重构.数值模拟表明,与传统的频率滤波和四步相移技术实现菲涅耳数字全息重构相比,本文提出的方法可直接消除零级像及孪生像,无需条纹物项抽取预处理步骤,且重构的物像具有较高的质量,针对相同记录参考光下不同衍射距离所生成的测试集亦具有较强的稳健性.     

喷流冷却复合陶瓷薄片激光器的热特性仿真分析及实验研究

为分析喷流冷却复合陶瓷薄片激光器的热特性,设计用于冷却复合陶瓷薄片的喷流冷却系统.利用湍流换热理论和计算流体动力学仿真方法建立喷流冷却复合陶瓷薄片激光器的流固耦合热仿真模型,定义评价其冷却能力和冷却均匀性的定量参数.根据该仿真模型得到喷流冷却系统的最优设计参数,并进行实验验证.使用163孔喷板,流量为0.2kg/s,入口温度为20℃,在1200 W泵浦时获得359 W激光输出功率,并测得复合陶瓷薄片上表面的最高温度为92℃.激光输出功率与复合陶瓷薄片上表面温度均与泵浦功率呈近似正线性关系,且温度的实验值与仿真值相符度较高.