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Crystallographic and Morphological Sensitivity of N_(2) Activation over Ruthenium

Chinese Journal of chemical physics 2021年第3期34卷 263-272,I0047页

作者： Hao Lin Jin-xun Liu Hong-jun Fan Wei-xue Li State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChineseAcademy of ScienceDalian 116023China Department of Chemical Physics School of Chemistry and Materials ScienceUniversity of Scienceand Technology of ChinaHefei 230026China Hefei National Laboratory for Physical Science at the Microscale iCHEMUniversity of Science and Technology of ChinaHefei 230026China University of Chinese Academy of Sciences Beijing 100049China

Ruthenium(Ru)serves as a promising catalyst for ammonia synthesis via the Haber-Bosch process,identification of the structure sensitivity to improve the activity of Ru is important but not fully explored *** present here density functional theory calculations combined with microkinetic simulations on nitrogen molecule activation,a crucial step in ammonia synthesis,over a variety of hexagonal close-packed(hcp)and face-center cubic(fcc)Ru ***{2130}facet exhibits the highest activity toward N_(2) dissociation in hcp Ru,followed by the(0001)monatomic step *** other hcp Ru facets have N_(2) dissociation rates at least three orders ***{211}facet shows the best performance for N_(2) activation in fcc Ru,followed by{311},which indicates stepped surfaces make great contributions to the overall *** hcp Ru{2130}facet and(0001)monatomic step sites have lower or comparable activation barriers compared with fcc Ru{211}facet,fcc Ru is proposed to be more active than hcp Ru for N_(2) conversion due to the exposure of the more favorable active sites over step surfaces in fcc *** work provides new insights into the crystal structure sensitivity of N_(2) activation for mechanistic understanding and rational design of ammonia synthesis over Ru catalysts.

关键词： Ammonia synthesis N_(2)activation Density functional theory Ru Crystallographic and morphological sensitivity

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Ferroelectric Switchable Altermagnetism

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physical Review Letters 2025年第10期134卷 106802-106802页

作者： Mingqiang Gu Yuntian Liu Haiyuan Zhu Kunihiro Yananose Xiaobing Chen Yongkang Hu Alessandro Stroppa Qihang Liu Department of Physics and Guangdong Basic Research Center of Excellence for Quantum Science Southern University of Science and Technology Shenzhen 518055 China Present address: State University of New York at Buffalo Buffalo NY USA. Korea Institute for Advanced Study Seoul 02455 Republic of Korea Quantum Science Center of Guangdong–Hong Kong–Macao Greater Bay Area (Guangdong) Shenzhen 518045 China CNR-SPIN Department of Physical and Chemical Sciences University of L’Aquila Via Vetoio 67100 L’Aquila Italy Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen 518055 China

We propose a novel ferroelectric switchable altermagnetism effect: the reversal of ferroelectric polarization is coupled to the switching of altermagnetic spin splitting. We demonstrate the design principles for the ferroelectric altermagnets and the additional symmetry constraints necessary for switching the spin splitting through flipping the electric polarization based on the state-of-the-art spin-group symmetry techniques. We find 22 ferroelectric altermagnets by screening through the 2001 experimental reported magnetic structures in the MAGNDATA database and identify two of them as ferroelectric switchable altermagnets. Using the hybrid improper ferroelectric material [C(NH2)3] Cr(HCOO)3 as an example, we show how the altermagnetic spin splitting is tightly coupled to the ferroelectric polarization, providing an ideal platform for designing electric-field-controllable multiferroic devices. Finally, we find that such manipulation of altermagnetism can be detected by monitoring the physical quantities that are related to the nonvanishing Berry curvature dipole, such as the linearly polarized photogalvanic spin current.

关键词： Ferroelectric materials

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Synthesis and electrochemical properties of novel ZnV3O8 by rheological phase reaction method for high performance zinc based aqueous supercapacitor

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Journal of Energy Storage 2023年 69卷

作者： Pavithra, S. Sakunthala, A. Kumar, P. Senthil Kathirvel, V. Solid State Ionics Lab Department of Physical Sciences Karunya Institute of Technology and Sciences Tamil Nadu Coimbatore641114 India Department of Chemical Engineering National Taiwan University Taipei10617 Taiwan Department of Physics and Nanotechnology College of Engineering and Technology SRM Institute of Science and Technology Tamil Nadu Kattankulathur Chennai603203 India

To satiate the steadily increasing demand for energy, futuristic materials for energy storage devices are to be discovered. The rheological phase reaction method has been reported as the state of the art for producing polycrystalline powders of ZnV3O8. Three distinct calcination temperatures 450 °C, 500 °C, and 550 °C were used to synthesize ZnV3O8. Different structural, morphological, and electrochemical properties were studied. To carefully examine the electrochemical behavioral traits of ZnV3O8 as an electrode, a three electrode cell was assembled using a 1 M Zn(NO3)2 aqueous electrolyte. At a current density of 1 A/g, ZnV3O8 synthesized at 500 °C had a high specific capacitance of 428 F/g. The fabricated asymmetric supercapacitor with ZVO-500 showed an impressive specific capacitance of 121 F/g at 0.125 A/g. Cyclic studies showed 63.84 % specific capacitance retention after 200 cycles at 1 A/g. The fabricated supercapacitor demonstrates an exorbitant energy density of 11.6 Wh/kg and a high power density of 1800 W/kg at a current density of 1 and 0.125 A/g respectively. These high electrochemical performances of ZnV3O8 prove this as a potential candidate as an electrode for aqueous supercapacitor application. © 2023 Elsevier Ltd

关键词： Supercapacitor

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Light-responsive and corrosion-resistant gas valve with non-thermal effective liquid-gating positional flow control

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Light(science & Applications) 2021年第7期10卷 1155-1163页

作者： Baiyi Chen Rongrong Zhang Yaqi Hou Jian Zhang Shiyan Chen Yuhang Han Xinyu Chen Xu Hou State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Collaborative Innovation Centre of Chemistry for Energy Materials Xiamen UniversityXiamen 361005China Department of Physics Research Institute for Biomimetics and Soft MatterFujian Provincial Key Laboratory for Soft Functional Materials ResearchJiujiang Research InstituteCollege of Physical Science and TechnologyXiamen UniversityXiamen 361005China Tan Kah Kee Innovation Laboratory Xiamen 361102China

Safe and precise control of gas flow is one of the key factors to many physical and chemical processes,such as degassing,natural gas transportation,and gas *** practical application,it is essential for the gas-involved physicochemical process to keep everything under control and safe,which significantly relies on the controllability,safety,and stability of their *** we show a light-responsive and corrosion-resistant gas valve with non-thermal effective liquid-gating positional flow control under a constant pressure by incorporating dynamic gating liquid with light responsiveness of solid porous *** experimental and theoretical analysis reveal that the photoisomerization of azobenzene-based molecular photoswitches on the porous substrate enabled the gas valve to possess a light-responsive and reversible variation of substantial critical pressure of non-thermal effective gas flow ***,the chemically inert gating liquid prevented the solid substrate from corrosion and,by combining with the high spatiotemporal resolution of light,the gas valve realizes a precisely positional open and close under a steady-state *** application demonstrations in our results show the potentials of the new gas valve for bringing opportunities to many applications,such as gas-involved reaction control in microfluidics,soft actuators,and beyond.

关键词： corrosion flow liquid

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三合一设计策略促进超细PtNiW@WOx核壳纳米线氢氧化电催化剂的CO耐受性

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science China Materials 2024年第6期67卷 1866-1875页

作者：刘巍杨馥榕孙土来黄晨明赖文川杜佳峰叶进裕曾昱嘉高磊黄宏文 College of Materials Science and Engineering Hunan UniversityChangsha 410082China Center for Electron Microscopy State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology and College of Chemical EngineeringZhejiang University of TechnologyHangzhou 310014China College of Chemistry and Materials Science Nanjing Normal UniversityNanjing 210023China State Key Laboratory for Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy MaterialsDepartment of ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province College of Physics and Optoelectronic EngineeringShenzhen UniversityShenzhen 518060China Shenzhen Research Institute of Hunan University Shenzhen 518055China

铂(Pt)是质子交换膜燃料电池(PEMFCs)阳极氢氧化反应(HOR)中最先进的电催化剂.然而,Pt催化剂对CO(工业低成本氢燃料中的杂质)极度敏感从而中毒,这会引起器件性能的急剧衰退,导致器件运行成本高.因此,提高Pt催化剂的CO耐受性对PEMFCs的... 详细信息

铂(Pt)是质子交换膜燃料电池(PEMFCs)阳极氢氧化反应(HOR)中最先进的电催化剂.然而,Pt催化剂对CO(工业低成本氢燃料中的杂质)极度敏感从而中毒,这会引起器件性能的急剧衰退,导致器件运行成本高.因此,提高Pt催化剂的CO耐受性对PEMFCs的商业化推广至关重要.在此,我们设计合成了一种独特的PtNiW@WO_(x)核壳纳米线来提高Pt基催化剂对CO的耐受能力.机理研究表明,表面无定形的WO_(x)壳层可以作为分子围栏,在动力学上阻碍CO扩散到达Pt位点.在热力学上,Ni和W元素合金化产生的电子效应可以使Pt的d带中心降低,减弱CO在Pt位点上的化学吸附.此外,亲氧W元素可以加速水的解离,提供更多OH活性物种,促进CO的氧化脱附.因此,在1000ppm CO/H_(2)条件下,所设计的PtNiW@WO_(x)核壳纳米线催化剂表现出优异的HOR抗CO中毒性能,在4000 s后仍能保持超过90%的HOR电流密度,超过了原始的PtNi纳米线和目前报道的绝大多数Pt基催化剂.

关键词： hydrogen oxidation reaction Pt-based electrocatalyst CO tolerant fuel cell catalyst design

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Evidence for reduced periodic lattice distortion within the Sb-terminated surface layer of the kagome metal CsV3Sb5

arXiv

引用

arXiv 2024年

作者： Kurtz, Felix von Witte, Gevin Jehn, Lukas Akbiyik, Alp Vinograd, Igor Le Tacon, Matthieu Haghighirad, Amir A. Chen, Dong Shekhar, Chandra Felser, Claudia Ropers, Claus Max Planck Institute for Multidisciplinary Sciences Göttingen37077 Germany 4th Physical Institute – Solids and Nanostructures University of Göttingen Göttingen37077 Germany Institute for Biomedical Engineering University and ETH Zurich Zurich8092 Switzerland Institute of Molecular Physical Science ETH Zurich Zurich8093 Switzerland Institute for Quantum Materials and Technologies Karlsruhe Institute of Technology Karlsruhe76021 Germany Max Planck Institute for Chemical Physics of Solids Dresden01187 Germany

The discovery of the kagome metal CsV3Sb5 sparked broad interest, due to the coexistence of a charge density wave (CDW) phase and possible unconventional superconductivity in the material. In this study, we use low-energy electron diffraction (LEED) with a µm-sized electron beam to explore the periodic lattice distortion at the antimony-terminated surface in the CDW phase. We recorded high-quality backscattering diffraction patterns in ultrahigh vacuum from multiple cleaved samples. Unexpectedly, we did not find superstructure reflexes at intensity levels predicted from dynamical LEED calculations for the reported 2 × 2 × 2 bulk structure. Our results suggest that in CsV3Sb5 the periodic lattice distortion accompanying the CDW is less pronounced at Sb-terminated surfaces than in the bulk. © 2024, CC BY.

关键词： Charge density waves

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Dirac phonons in two-dimensional materials

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physical Review B 2022年第21期106卷 214317-214317页

作者： Jialin Gong Jianhua Wang Hongkuan Yuan Zeying Zhang Wenhong Wang Xiaotian Wang School of Physical Science and Technology Southwest University Chongqing 400715 China College of Mathematics and Physics Beijing University of Chemical Technology Beijing 100029 China Tiangong University Tianjin 300387 China Institute for Superconducting and Electronic Materials (ISEM) University of Wollongong Wollongong 2500 Australia

Phonons are an ideal platform for realizing stable spinless two-dimensional (2D) Dirac points because they have a bosonic nature and hard-to-break time-reversal symmetry. It should be noted that the twofold degenerate nodal points in the phonon dispersions of almost all reported 2D materials are misclassified as “Dirac points” owing to a historical issue. The correct name for these twofold degenerate nodal points should be “Weyl” because 2D phononic systems are essentially spinless and because each twofold degenerate point is described by a Weyl model in two dimensions. To date, reports of fourfold degenerate Dirac point phonons in 2D materials are lacking. In this paper, we searched through all 80 layer groups (LGs) and discovered that Dirac phonons can be realized in 7 of the 80 LGs. Moreover, the Dirac points in the phonon dispersions of 2D materials can be divided into essential and accidental degenerate points, which appear at high-symmetry points and on high-symmetry lines, respectively. Guided by symmetry analysis, we identified the presence of Dirac phonons in several 2D material candidates with six LGs. This work offers a method for identifying Dirac phonons in 2D and proposes 2D material candidates for realizing Dirac phonons.

关键词： Phonons 2-dimensional systems Dirac semimetal Topological materials

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Energy saving thermal adaptive liquid gating system

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The Innovation 2022年第3期3卷 81-86页

作者： Baiyi Chen Mengchuang Zhang Yaqi Hou Huimeng Wang Rongrong Zhang Yi Fan Xinyu Chen Xu Hou State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Institute of Artificial Intelligence Xiamen UniversityXiamen 361005China Department of Physics Research Institute for Biomimetics and Soft MatterFujian Provincial Key Laboratory for Soft Functional Materials ResearchJiujiang Research InstituteCollege of Physical Science and TechnologyXiamen UniversityXiamen 361005China School of Civil Aviation Northwestern Polytechnical UniversityXi’an 710072China College of Ocean and Earth Sciences Carbon Neutral Innovation Research Center(CNIR)Xiamen UniversityXiamen 361005China Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM) Xiamen 361005China

Thermal transfer systems involving temperature control through heating,ventilation,and air conditioning applications have emerged as one of the largest energy issues in *** approaches mainly comprise closed and open systems,both of which have certain advantages and disadvantages in a single heating or cooling *** we report a thermal adaptive system with beneficial energy-saving properties,which uses functional liquid to exhibit high metastability,providing durability in a temperature-responsive liquid gating system.

关键词： process. liquid thermal

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Demonstration of a CAFQA-bootstrapped Variational Quantum Eigensolver on a trapped-ion quantum computer

arXiv

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arXiv 2024年

作者： Wang, Qingfeng Zhukas, Liudmila Miao, Qiang Dalvi, Aniket S. Love, Peter J. Monroe, Christopher Chong, Frederic T. Ravi, Gokul Subramanian Duke Quantum Center Departments of Electrical and Computer Engineering and Physics Duke University Durham United States Chemical Physics Program Institute for Physical Science and Technology University of Maryland College ParkMD United States Duke Quantum Center Duke University Durham United States Department of Electrical and Computer Engineering Duke University Durham United States Department of Physics and Astronomy Tufts University Medford United States Department of Computer Science University of Chicago Chicago United States Department of Computer Science and Engineering University of Michigan Ann Arbor United States

To enhance the variational quantum eigensolver (VQE), the CAFQA method can utilize classical computational capabilities to identify a better initial state than the Hartree-Fock method. Previous research has demonstrated that the initial state provided by CAFQA recovers more correlation energy than that of the Hartree-Fock method and results in faster convergence. In the present study, we advance the investigation of CAFQA by demonstrating its advantages on a high-fidelity trapped-ion quantum computer located at the Duke Quantum Center—this is the first experimental demonstration of CAFQA-bootstrapped VQE on a TI device and on any academic quantum device. In our VQE experiment, we use LiH and BeH2 as test cases to show that CAFQA achieves faster convergence and obtains lower energy values within the specified computational budget limits. To ensure the seamless execution of VQE on this academic device, we develop a novel hardware-software interface framework that supports independent software environments for both the circuit and hardware end. This mechanism facilitates the automation of VQE-type job executions as well as mitigates the impact of random hardware interruptions. This framework is versatile and can be applied to a variety of academic quantum devices beyond the trapped-ion quantum computer platform, with support for integration with customized packages. © 2024, CC BY.

关键词： Quantum computers

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Photo-and Electrocatalytic CO_(2)Reduction Based on Stable Lead-Free Perovskite Cs2PdBr6

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Energy & Environmental Materials 2023年第5期6卷 364-371页

作者： Daofu Wu Cheng Wang Benjun Huo Ke Hu Xinchun Mao Zhigang Geng Qiang Huang Wenxia Zhang Jie Zeng Xiaosheng Tang Key Laboratory of Optoelectronic Technology&Systems(Ministry of Education) College of Optoelectronic EngineeringChongqing UniversityChongqing 400044China Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Strongly-Coupled Quantum Matter PhysicsKey Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education InstitutesDepartment of Chemical PhysicsUniversity of Science and Technology of ChinaHefei230026China College of Optoelectronic Engineering Chongqing University of Posts and TelecommunicationsChongqing 400065China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China Department of Chemistry Shandong UniversityWeihai 264200China Institute of Materials Chinese Academy of Engineering PhysicsJiangyou 621908China

All-inorganic lead-free palladium(Pd)halogen perovskites with prominent optoelectronic properties provide admirable potential for selective photo-and electroreduction of CO_(2).But it remains unachieved for effectively converting the CO_(2)to CO with high selectivity on Pd-based perovskites driven by solar light or ***,high-quality Cs_(2)PdBr_(6)microcrystals and nanocrystals were synthesized through a facile antisolvent *** all the reported pure-phase perovskites,the Cs_(2)PdBr_(6)nanocrystals synthesized at 50℃performed the highest effectiveness on CO_(2)to CO conversion generating 73.8μmol g^(-1)of CO yield with 100%selectivity under visible light illumination(λ>420 nm)for 3 ***,for the first time,we report a new application of lead-free perovskites,in which they are applied to electrocatalysis of CO_(2)reduction ***,they showed significant electrocatalytic activity(Faradaic yield:78%for CO)and operation stability(10 h).And the surface reaction intermediates were dynamically monitored and precisely unraveled according to the in situ diffuse reflectance infrared Fourier transform spectra *** combination with the density functional theory calculation,the reaction mechanism and pathways were *** work not only provides significant strategies to enhance the photocatalytic performance of perovskites,but also shows excellent potential for their application in electrocatalysis.

关键词： CO_(2)reduction crystallinity lead-free perovskites morphology photocatalysis reaction mechanism

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