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调控N中间体与一维共轭配位聚合物的相互作用促进电催化硝酸盐还原产氨

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Chinese Journal of Catalysis 2024年第7期62卷 231-242页

作者：刘青成雪峰霍锦艳刘小芳董慧龙曾宏波徐庆锋路建美苏州大学材料与化学化工学部江苏苏州215123 常熟理工学院材料工程学院江苏常熟215500 阿尔伯塔大学化学与材料工程学院埃德蒙顿加拿大

随着工农业的快速发展及城市化进程的加速,含硝酸盐废水的处理问题日益突出,对生态环境与人类健康造成了严重的威胁.电催化硝酸盐还原制备氨是一种在温和条件下去除硝酸盐污染物并生成氨的可行策略,兼具环境与经济双重价值.然而,由于硝... 详细信息

随着工农业的快速发展及城市化进程的加速,含硝酸盐废水的处理问题日益突出,对生态环境与人类健康造成了严重的威胁.电催化硝酸盐还原制备氨是一种在温和条件下去除硝酸盐污染物并生成氨的可行策略,兼具环境与经济双重价值.然而,由于硝酸盐还原制氨过程涉及复杂的电子质子转移过程,在低浓度(≤100 ppm)硝酸盐条件下,硝酸盐转化率低和氨产率不足严重制约了该技术的工业应用和发展潜力.因此,开发新型的可精准调控催化中心结构的催化剂材料,并通过调控催化剂表面对含N中间体的吸附来提高硝酸盐的转化率和氨的产率,对于解决上述问题具有重要意义.本文通过过渡金属离子M^(2+)(M=Fe,Co,Ni和Cu)与1,2,4,5-苯四胺(BTA)配体配位合成了四种一维共轭配位聚合物链(1D CCPs)材料,并将其应用于电催化硝酸盐还原制备高附加值产物氨.通过改变金属离子,电催化硝酸盐还原的选择性和活性得到了提高,这些1D CCPs结构为探索电催化硝酸盐还原制氨中的结构-活性关系提供了良好的平台.反应2 h后,Cu-BTA的产氨速率达到2.28 mg h^(-1)c^(-2),该结果是已报道的低浓度硝酸盐还原产氨的较高水平,在4h内硝酸盐的转化率达到96.74%,氨的选择性为79.46%.在经过25次循环实验后,催化性能依然保持良好.密度泛函理论计算结果表明,富电子Cu中心减弱了*NO中间体π轨道向Cu的d轨道的电子转移效率,并增强了Cu d_(yz)轨道对*NO的π轨道的电子反馈作用,提升了*NO中间体的自由能,N=O键被削弱,降低了NO→*NHO的ΔG值,进一步促进了氢化反应,提高了产氨速率.此外,Cu-BTA对氨的吸附能最小,有利于活性中心表面产生的氨快速脱除,加快了吸附-催化转化-脱附循环的速率,并且降低了催化中心中毒的可能性,从而实现了高催化活性和长期稳定性.综上,由于电催化硝酸盐还原制氨过程涉及八电子九质子转移过程,因此催化剂对不同含N中间体的适度吸附能力对保证高选择性,至关重要.本研究通过中心金属离子替换调控对N中间体的吸附,构建了可靠的电催化硝酸盐还原制氨的结构-活性关系,为电催化硝酸盐转化提供了新见解.

关键词：硝酸盐还原氨合成电催化一维共轭配位聚合物吸附调控

Corporate Credit Ratings Based on Hierarchical Heterogeneous Graph Neural Networks

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Machine Intelligence Research 2024年第2期21卷 257-271页

作者： Bo-Jing feng Xi cheng Hao-Nan Xu Wen-Fang xue Center for Research on Intelligent Perception and Computing National Laboratory of Pattern RecognitionInstitute of AutomationChinese Academy of SciencesBeijing 100190China

order to help investors understand the credit status of target corporations and reduce investment risks,the corporate credit rating model has become an important evaluation tool in the financial *** models are based on statistical learning,machine learning and deep learning especially graph neural networks(GNNs).However,we found that only few models take the hierarchy,heterogeneity or unlabeled data into account in the actual corporate credit rating ***,we propose a novel framework named hierarchical heterogeneous graph neural networks(HHGNN),which can fully model the hierarchy of corporate features and the heterogeneity of relationships between *** addition,we design an adversarial learning block to make full use of the rich unlabeled samples in the financial *** experiments conducted on the public-listed corporate rating dataset prove that HHGNN achieves SOTA compared to the baseline methods.

关键词： Corporate credit rating hierarchical relation heterogeneous graph neural networks adversarial learning

Achieving a remarkable low-temperature tensile ductility in a high-strength tungsten alloy

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Tungsten 2024年第1期6卷 150-161页

作者： Xiang cheng Zhuo-Ming Xie xue-feng Xie Long-Fei Zeng Rui Liu Jun-feng Yang xue-Bang Wu Xian-Ping Wang Chang-Song Liu Qiang-feng Fang Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Faculty of Materials Metallurgy and Chemistry Jiangxi University of Science and TechnologyGanzhou 341000China

Hot-swaging yields a high ultimate tensile strength of 712 MPa but a limited tensile ductility with the total elongation of3.6%at a testing temperature of 200℃in a representative W-0.5wt.%ZrC *** this work,the evolution of Vickers microhardness with annealing temperatures is investigated in detail,which contributes to a rough index chart to guide the search for an optimized post-annealing *** the post-annealing around 1300℃,an outstanding tensile ductility at200℃,including a uniform elongation of 14%and a total elongation of~25%,has been achieved without the sacrifice of its *** evolution of dislocations and grain structures with the annealing temperatures accessed through backscattered scanning electron microscope and transmission electron microscope analysis reveals that the improved low-temperature tensile ductility has resulted from the reduction of residual dislocations and dislocation tanglement via the static recovery,which provides more room to accommodate dislocations,and hence stronger strain hardening ability and tensile ductility.

关键词： Tungsten Low-temperature ductility Annealing Dislocations

Open-Shell Oligomers and Polymers: Theory, Characterization Methods, Molecular Design, and Applications

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Chinese Journal of Polymer Science 2024年第4期42卷 417-436页

作者： xue-Qing Wang cheng Song Ting Lei Key Laboratory of Polymer Chemistry and Physics(Ministry of Education) School of Materials Science and EngineeringPeking UniversityBeijing100871China

Open-shell oligomers and polymers have exhibited intriguing electronic and magnetic properties, making them highly desirable for a wide range of applications, including ambipolar organic field-effect transistors (OFETs), photodetectors, organic thermoelectrics, and spintronics. Although open-shell ground states have been observed in certain small molecules and doped organic semiconductors, the exploration of open-shell ground-state conjugated polymers is still limited, and the strategies for designing these polymers remain obscure. This review aims to briefly introduce the theory and characterization methods of open-shell conjugated polymers, along with an overview of recent progress and applications. The objective is to stimulate further advancements and investigations in this promising area by shedding light on the potential of open-shell conjugated polymers and the challenges that lie ahead.

关键词： Conjugated polymers Open-shell molecules High-spin ground state Donor-acceptor(D-A)polymers Optoelectronic and magnetic properties

Quantum phase transition of the Jaynes-Cummings model

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 1-9页

作者： cheng Liu Jin-feng Huang Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education Key Laboratory for Matter Microstructure and Function of Hunan ProvinceDepartment of Physics and Synergetic Innovation Center for Quantum Effects and ApplicationsInstitute of Interdisciplinary StudiesHunan Normal UniversityChangsha 410081China

Herein,we propose an experimentally feasible scheme to show the quantum phase transition of the Jaynes-Cummings(JC)model by modulating the transition frequency of a two-level system in a quantum Rabi model with strong *** tuning the modulation frequency and amplitude,the ratio of the effective coupling strength of the rotating terms to the effective cavity(atomic transition)frequency can enter the deep-strong coupling regime,while the counter-rotating terms can be ***,a deep-strong JC model is *** ratio of the coupling strength to resonance frequencies in the deep-strong JC model is two orders of magnitude larger than the corresponding ratio in the original quantum Rabi *** scheme can be employed in atom-cavity resonance and off-resonance cases,and it is valid over a broad *** nonzero average cavity photons of the ground state indicate the emergence of a quantum phase ***,we demonstrate the dependence of the phase diagram on the atom-cavity detuning and modulation *** the parameters used in our scheme are within the reach of current experimental *** scheme provides a new mechanism for investigating the critical phenomena of finite-sized systems without requiring classical field limits,thereby opening a door for studying fundamental quantum phenomena occurring in the ultrastrong and even deep-strong coupling regimes.

关键词： Jaynes-Cummings model quantum phase transition frequency modulation

Vision-based docking system for an aromatic-hydrocarbon-inspired reconfigurable robot

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Science China(Technological Sciences) 2024年第6期67卷 1798-1816页

作者： XING FangYi XU cheng LIU JinGuo xue ZhiHui State Key Laboratory of Robotics Shenyang Institute of AutomationChinese Academy of SciencesShenyang110016China School of Automation and Electrical Engineering Shenyang Ligong UniversityShenyang110158China Institutes for Robotics and Intelligent Manufacturing Chinese Academy of SciencesShenyang110169China University of Chinese Academy of Sciences Beijing100049China

Aromatic hydrocarbons generally refer to compounds containing benzene *** types of isomers can be formed by replacing hydrogen atoms on the benzene *** this paper,an aromatic-hydrocarbon-inspired modular robot(AHIMR)is *** robot can be reassembled into different configurations suitable for various task requirements.A vision-based docking system is designed for the *** system primarily consists of two stages:a remote guidance stage and a precise docking *** the remote guidance stage,an object module is identified using an illumination adaptive target recognition algorithm,and then the active module moves to the docking area through communication with *** the precise docking stage,the active module calculates the relative pose with the object module using a perspective-n-point method and dynamically adjusts its posture to *** this process,a Kalman filter is used to reduce target occlusion and jitter *** addition,the docking system feasibility is verified via several simulation *** module docking accuracy is controlled within 0.01 m,which meets the reconfiguration task requirements of the *** the AHIMR submodule docking experiment,the active module accurately moves to the expected position with a docking success rate of 95%.

关键词： modular robot reconfiguration aromatic hydrocarbon autonomous docking visual identification

Diagnosis and therapy of tacrolimus toxicity in a liver transplant recipient during COVID-19 treatment

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Hepatobiliary & Pancreatic Diseases International 2024年第3期23卷 326-330页

作者： feng Zhu Yi-Ming Wang Ming Ni Yuan Liang Jie-Hui Huang xue-Hao Wang feng cheng Ling Lu Hepatobiliary Center The First Affiliated Hospital of Nanjing Medical UniversityKey Laboratory of Liver TransplantationChinese Academy of Medical SciencesNHC Key Laboratory of Liver TransplantationResearch Unit of Liver Transplantation and Transplant ImmunologyChinese Academy of Medical SciencesNanjing 210000China Department of Respiratory and Critical Care Medicine Wuxi Fifth People’s HospitalWuxi 214000China Jiangsu Key Laboratory of Cancer Biomarkers Prevention and TreatmentCollaborative Innovation Center for Cancer Personalized MedicineNanjing Medical UniversityNanjing 210000China

To the Editor:SARS-CoV-2,the pathogen responsible for the pandemic of coronavirus disease 2019(COVID-19),has had profound impacts on human health,and its antagonist Paxlovid is a commonly used treatment option[1].However,treatment selection for immunosuppressed patients,such as liver recipients,remains uncertain due to potential drug interactions and the risk of immunosuppressant dosage adjustment,which can cause liver injury[2].

关键词： dosage treatment antagonist

Oxidation behavior of low-grade vanadiferous titanomagnetite concentrate with high titanium

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Journal of Iron and Steel Research(International) 2024年第2期31卷 329-341页

作者： Jin-sheng Liu Zhen-xing Xing Gong-jin cheng xue-yong Ding Xiang-xin xue School of Metallurgy Northeastern UniversityShenyang110819LiaoningChina Liaoning Key Laboratory of Recycling Science for Metallurgical Resources Shenyang110819LiaoningChina Innovation Research Institute of Vanadium and Titanium Resource Industry Technology Northeastern UniversityShenyang110819LiaoningChina

In order to clarify the oxidation mechanisms and make better use of the low-grade vanadiferous titanomagnetite concentrate with high titanium(LVTC),the oxidation behavior of LVTC was *** results showed that oxidation degree was achieved within 90 min when temperature was not lower than 700°C,and the main phases of the oxidized LVTC consisted of Fe9TiO15,Fe2O3,CaSiTiO5 and a small amount of *** temperature is favorable to the formation of *** surface of LVTC gradually becomes rough,with fine particles of needle-like and granular shape appearing on the surface,which finally turn from laminar to creamy,spread out,and are interspersed with many tiny *** phase oxidation paths in LVTC were as follows:(1)Fe2.75Ti0.25O4→Fe9TiO15+Fe2O3;(2)Fe2.75Ti0.25O4→Fe2O3+FeTiO3→Fe2TiO5;(3)FeTiO3→Fe2O3+Fe2Ti3O9→*** is predominantly mesoporous whether oxidized or not,with the pores mainly distributed in the range of 2–40 nm,and the specific surface area of LVTC decreases significantly with increasing temperature.

关键词： Low-grade vanadiferous titanomagnetite concentrate Oxidation degree Phase transformation Micromorphology Oxidation path Pore structure

Coarse-fine joint target parameter estimation method based on AN-RSC in OFDM passive radar

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Journal of Systems Engineering and Electronics 2024年第2期35卷 339-349页

作者： WANG Chujun WAN Xianrong YI Jianxin cheng feng School of Electronic Information Wuhan UniversityWuhan 430072China

In this paper,we study the accuracy of delay-Doppler parameter estimation of targets in a passive radar using orthogonal frequency division multiplexing(OFDM)signal.A coarse-fine joint estimation method is proposed to achieve better estimation accuracy of target parameters without excessive computational ***,the modulation symbol domain(MSD)method is used to roughly estimate the delay and Doppler of ***,to obtain high-precision Doppler estimation,the atomic norm(AN)based on the multiple measurement vectors(MMV)model(MMV-AN)is used to manifest the signal sparsity in the continuous Doppler *** the same time,a reference signal compensation(RSC)method is presented to obtain highprecision delay *** results based on the OFDM signal show that the coarse-fine joint estimation method based on AN-RSC can obtain a more accurate estimation of target parameters compared with other *** addition,the proposed method also possesses computational advantages compared with the joint parameter estimation.

关键词： passive radar orthogonal frequency division multiplexing(OFDM)signal atomic norm(AN) parameter estimation