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Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes:A first-principles study

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Journal of Rare Earths 2024年第1期42卷 155-162,I0006页

作者： Limin Wang Wei Xiao Lu Sun Rong Yang Jinqiu Yu Ligen Wang State Key Laboratory of Nonferrous Metals and Processes China GRINM Group Co.Ltd.Beijing100088China GRIMAT Engineering Institute Co. Ltd.Beijing101407China General Research Institute for Nonferrous Metals Beijing100088China China Automotive Battery Research Institute Co. Ltd.Beijing101407China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an071700China

As the next generation of commercial automotive power batteries begins replacing liquid lithium batteries,many look towards all-solid-state batteries to pioneer the future.All-so lid-state batteries have attracted the attention of countless researchers around the world because of their high safety and high energy density.In recent times,halide solid-state electrolytes have become a research hotspot within solid-state electrolytes because of their potentially superior properties.In this paper,in the framework of DFT,we investigated the atomic mechanisms of improving the ionic conductivity and stability of Li_(3)YbCl_(6).Our calculations show that both trigonal and orthorhombic Li_(3)YbCl_(6) exhibit wide electrochemical windows and metastable properties(100 meV/atom>Ehull>0 meV/atom).However,the orthorhombic Li_(3)YbCl_(6) can be stabilized at high temperatures by taking the vibrational entropy into account,which is supported by the experimental results.Moreover,it is expected that because of the Yb/Li synergistic interactions that,due to their strong mutual coulomb repulsion,influence the Li^(+)transport behavior,the orthorhombic Li_(3)YbCl_(6) might have superior ionic conductivities with appropriate Li+migration paths determined by the Yb^(3+) distribution.Also,higher ionic conductivities can be obtained by regulating the random distribution of Li^(+) ions.Further Li^(+)-deficiency can also largely increase the ionic conductivity by invoking vacancies.This study helps gain a deeper understanding of the laws that govern ionic conductivities and stabilities and provides a certain theoretical reference for the experimental development and design of halide solid-state electrolytes.

关键词： Halide solid-state electrolytes Phase stability Ionic conductivity First-principles calculations Rare earths

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Technical innovation in the “Beishan No. 1” hard rock tunnel boring machine for high-gradient spiral tunnels

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Frontiers of Engineering Management 2024年第1期11卷 175-179页

作者： Ju WANG Mengxue QI Bin LONG Hongsu MA Beijing Research Institute of Uranium Geology Beijing 100029China China Railway 18th Bureau Group Tunnel Engineering Co. Ltd.Chongqing 400700China China Railway Construction Heavy Industry Co. Ltd.Changsha 410100China

1 Project overview The“Beishan No.1”,the world’s first-ever hard rock Tunnel Boring Machine(TBM)tailored for high-gradient spiral tunnels,constitutes a pivotal element within the Beishan Underground Research Laboratory(URL)initiative in China.Beishan URL,the first URL for geological disposal of high level radioactive waste(HLW)in China,is a national key construction project listed in the“13th Five-Year Plan”.In 2019,subsequent to receiving approval from the China atomic energy Authority,the Beijing Research Institute of Uranium Geology(BRIUG),serving as the project’s owner,initiated its construction.This underground facility,categorized as a“third generation”URL for HLW disposal,i.e.,area-specific URL,was located in Beishan,Jiuquan City,Gansu Province,China,following more than three decades of rigorous research on site selection.

关键词： tunnel boring machine extremely hard rock continuous small-radius curves high gradient equipment technology innovation

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AB_(2)-type rare earth-based compounds with C-15 structure:Looking for reversible hydrogen storage materials

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Journal of Rare Earths 2024年第5期42卷 803-816,I0001页

作者： Hao Shen Junxian Zhang Valerie Paul-Boncour Ping Li Zhinian Li Yuanfang Wu Lijun Jiang National Engineering Research Center of Nonferrous Metals Materias and Products for New energy GRINM Group Co.LtdBeijing00088China Univ Paris Est Creteil CNRSICMPEUMR 71822 rue Henri Dunant94320ThiaisFrance Institute for Advanced Materials and Technology University of Science and TechnologyBeijing100083China GRIMAT Engineering Institute Co. Ltd.Beijing101407China

AB_(2)-type(A=rare earth,B=transition metal)intermetallic compounds with C15 structure can easily absorb large amount of hydrogen,showing their potential use as hydrogen storage materials.The crucial problem hindering their application is hydrogen induced amorphization(HIA),which leads to the irreversible hydrogen sorption process.The stability of the AB_2 Laves phase compounds,the structural properties,the hydrogenation properties and the controlling factors of HIA are discussed in this review.Comparing with other factors,the atomic radii ratio r_A/r_B is the most important one influencing the HIA.Multi-element substitution is an efficient way to suppress or limit HIA and may enable AB_2 compounds to be suitable for hydrogen storage.

关键词： Rare earth-based AB_2-type compounds Hydrogenation properties Hydrogen induced amorphization Elemental substitution

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Ultrafine ordered L1_(2)-Pt-Co-Mn ternary intermetallic nanoparticles as high-performance oxygen-reduction electrocatalysts for practical fuel cells

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Journal of energy Chemistry 2024年第6期93卷 157-165,I0005页

作者： Enping Wang Liuxuan Luo Yong Feng Aiming Wu Huiyuan Li Xiashuang Luo Yangge Guo Zehao Tan Fengjuan Zhu Xiaohui Yan Qi Kang Zechao Zhuang Daihui Yang Shuiyun Shen Junliang Zhang China-UK Low Carbon College Shanghai Jiao Tong UniversityShanghai 201306China Institute of Fuel Cells Key Laboratory for Power Machinery and Engineering of MOESchool of Mechanical EngineeringShanghai Jiao Tong UniversityShanghai 200240China Shanghai Tangfeng energy Technology Co.ltd. Shanghai 201306China State Key Laboratory of Advanced Chemical Power Sources Guizhou Meiling Power Sources Co.Ltd.Zunyi 563003GuizhouChina School of Chemistry and Chemical Engineering Chongqing UniversityChongqing 400044China Institute of New energy for Vehicles School of Materials Science and EngineeringTongji UniversityShanghai 201804China Department of Chemical Engineering Columbia UniversityNY 10027USA

The long-range periodically ordered atomic structures in intermetallic nanoparticles(INPs)can significantly enhance both the electrocatalytic activity and electrochemical stability toward the oxygen reduction reaction(ORR)compared to the disordered atomic structures in ordinary solid-solution alloy NPs.Accordingly,through a facile and scalable synthetic method,a series of carbon-supported ultrafine Pt_3Co_(x)Mn_(1-x)ternary INPs are prepared in this work,which possess the"skin-like"ultrathin Pt shells,the ordered L1_(2) atomic structure,and the high-even dispersion on supports(L1_(2)-Pt_3Co_(x)Mn_(1-x)/~SPt INPs/C).Electrochemical results present that the composition-optimized L1_(2)-Pt_3Co_(0.7)Mn_(0.3)/~SPt INPs/C exhibits the highest electrocata lytic activity among the series,which are also much better than those of the pristine ultrafine Pt/C.Besides,it also has a greatly enhanced electrochemical stability.In addition,the effects of annealing temperature and time are further investigated.More importantly,such superior ORR electrocatalytic performance of L1_(2)-Pt_3Co_(0.7)Mn_(0.3)/~SPt INPs/C are also well demonstrated in practical fuel cells.Physicochemical characterization analyses further reveal the major origins of the greatly enhanced ORR electrocata lytic performance:the Pt-Co-Mn alloy-induced geometric and ligand effects as well as the extremely high L1_(2) atomic-ordering degree.This work not only successfully develops a highly active and stable ordered ternary intermetallic ORR electrocatalyst,but also elucidates the corresponding"structure-function"relationship,which can be further applied in designing other intermetallic(electro)catalysts.

关键词： Platinum Cobalt Manganese Oxygen reduction reaction Ordered intermetallic L1_(2)atomic structure Proton-exchange membrane fuel cell

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Unlocking single-atom catalysts via amorphous substrates

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Nano Research 2024年第5期17卷 3533-3546页

作者： Bohua Sun Mingyuan Xu Xiaoxia Li Baohong Zhang Rui Hao Xiaoyu Fan Binbin Jia Dingshun She School of Engineering and Technology China University of Geosciences(Beijing)Beijing 100083China Zhengzhou Institute China University of Geosciences(Beijing)Zhengzhou 451283China College of Materials and Chemical Engineering Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion MaterialsChina Three Gorges UniversityYichang 443002China School of Chemistry Beihang UniversityBeijing 100191China Chinese Academy of Sciences(CAS)Key Laboratory of Nanosystem and Hierarchy Fabrication CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China National Engineering Research Center of Nonferrous Metals Materials and Products for New EnergyChina GRINM Group Co.Ltd.Beijing 100088China

Single-atom catalysts(SACs)reveal great potential for application in catalysis due to their fully exposed active sites.In general,single atoms(SAs)and the coordination substrates need to have strong interactions or charge transfer to ensure the atomic dispersion,which requires the selection of a suitable substrate to stabilize the target atoms.Recent studies have demonstrated that amorphous materials with abundant defects and coordinatively unsaturated sites can be used as substrates for more efficient capturing SAs,further enhancing the catalytic performance.In this review,we discuss recent research progress of SAs loaded on amorphous substrates for enhanced catalytic activity.Firstly,we summarize the commonly used amorphous substrates for stabilizing SAs.Subsequently,we present several advanced applications of amorphous SACs in the field of catalysis,including electrocatalysis and photocatalysis.And then,we also clarify the synergistic mechanism between SAs and amorphous substrate on catalytic process.Finally,we summarize the challenges with our personal views and provide a critical outlook on how amorphous SACs continue to evolve.

关键词： single-atoms amorphous substrate synthetic strategy catalysis

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atomically Dispersed Pt and NiO Clusters Synergistically Enhanced C–O Bond Hydrogenolysis

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CCS Chemistry 2024年第3期6卷 709-718页

作者： Junjuan Yang Sen Luan Minghua Dong Yuxuan Wu Xueqing Xing Xingwu Liu Junfeng Xiang Zhijuan Zhao Shaopeng Li Bin Zhang Huizhen Liu Buxing Han Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Colloid and Interface and ThermodynamicsInstitute of ChemistryChinese Academy of SciencesBeijing 100190 School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049 Beijing Synchrotron Radiation Facility Institute of High Energy PhysicsBeijing 100049 National energy Center for Coal to Liquids Synfuels China Co.Ltd.Huairou DistrictBeijing 101400 Center for Physicochemical Analysis and Measurement Institute of ChemistryChinese Academy of SciencesBeijing 100190 Physical Science Laboratory Huairou National Comprehensive Science CenterUniversity of Chinese Academy of SciencesBeijing 100049

C–Obond activation is a highly efficient,fundamental strategy in the depolymerization and hydrodeoxygenation of chemicals with oxygen-containing functional groups such as oil,coal,and biomass.Developing efficient catalysts for C–Oactivation with ultralow-loading noble and non-noble metals is highly desirable for the improvement of metal atomic utilization.Herein,bimetallic catalysts with atomically dispersed Pt and NiO clusters on different supports were fabricated,and the prepared Pt^(δ+)-NiO/Nb_(2)O_(5)and Pt^(δ+)-NiO/TiO_(2)showed outstanding activity for the hydrogenolysis of benzyl phenyl ether with>99%yield of phenol and toluene due to the excellent cooperation of atomically dispersed Pt and NiO clusters.The synergy mechanism between Pt and Ni and their respective roles in the bimetallic catalyst for C–O hydrogenolysis were clearly clarified.These findings deepen our understanding of the synergy of the two active components and are expected to provide new design concepts for the development of multicomponents catalysts.

关键词： bimetallic catalysis synergistic effect C-O bond activation hydrogenolysis hydrogen spillover

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Polarized imaging dynamic light scattering for simultaneous measurement of nanoparticle size and morphology

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Particuology 2024年第2期85卷 213-223页

作者： Bingyao Wang Tianyi Cai Xiaoshu Cai Wu Zhou Zeqi Liu Schoolof energy and Power Engineering University of Shanghai for Science and TechnologyShanghai200093China Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering Shanghai200093China Jiaxing MeaParTech Instrument Technology Co. LtdZhejiang314000China

The performance of nanoparticles is often affected by particle size and morphology.Currently,electron microscopy or atomic force microscopy is typically utilized to determine the size and morphology of nanoparticles.However,there are issues such as difficult sample preparation,long processing times,and challenges in quantitative characterization.Therefore,it is of great significance to develop a fast,accu-rate,and statistical method to measure the size and morphology of nanoparticles.In this study,a new method,called polarized imaging dynamic light scattering(PIDLS),is proposed.The nanoparticles are irradiated with a vertical linearly polarized laser beam,and a polarization camera collected the dynamic light scattering images of particles at four different polarization directions(0°,45°,90°,and 135°)at a scattering angle of 90°.The average particle size and distribution are obtained using the imaging dy-namic light scattering method at 0°polarization direction,and the morphology of the particles is ob-tained based on the depolarization patterns of the scattered light.The optical sphericityΦis defined based on the degree of linear polarization(DoLP).It is also implemented for the quantitative evaluation of the sphericity of the nanoparticles,including spherical,octahedral,nanoplate,nanorod,and linear ones.Together with the Poincarésphere parameterψ,the morphology of the nanoparticles can be roughly identified.In addition,PIDLS enables the measurement of particle size and morphology distributions simultaneously for evaluating the uniformity of particles.The effectiveness of PIDLS is verified by the measurement of five kinds of industrial titanium dioxide as well.

关键词： Imaging dynamic light scattering Polarized light scattering Non-spherical nanoparticles Morphology Online measurement

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Design of bifunctional single-atom catalysts NiSA/ZIF-300 for CO_(2) conversion by ligand regulation strategy

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Nano Research 2024年第5期17卷 3827-3834页

作者： Wengang Fu Yapei Yun Hongting Sheng Xiaokang Liu Tao Ding Shuxian Hu Tao Yao Binghui Ge Yuanxin Du Didier Astruc Manzhou Zhu Department of Chemistry and Centre for atomic Engineering of Advanced Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of EducationCollege of Materials Science and EngineeringInstitutes of Physical Science and Information Technology and Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized MaterialsAnhui UniversityHefei 230601China Universitéde Bordeaux ISMUMR CNRS N°5255351 Cours de La Libération33405 Talence CedexFrance National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei 230026China Department of Physics University of Science and Technology BeijingBeijing 100083China Anhui Tongyuan Environment energy Saving Co. LtdHefei 230041China

Carbon-supported noble-metal-free single-atom catalysts(SACs)have aroused widespread interest due to their green chemistry aspects and excellent performances.Herein,we propose a“ligand regulation strategy”and achieve the successful fabrication of bifunctional SAC/MOF(MOF=metal-organic framework)nanocomposite(abbreviated NiSA/ZIF-300;ZIF=ZIF-8)with exceptional catalytic performance and robustness.The designed NiSA/ZIF-300 has a planar interfacial structure with the Ni atom,involving one S and three N atoms bonded to Ni(Ⅱ),fabricated by controllable pyrolysis of volatile Ni-S fragments.For CO_(2) cycloaddition to styrene epoxide,NiSA/ZIF-300 exhibits ultrahigh activity(turnover number(TON)=1.18×105;turnover frequency(TOF)=9830 molSC·mol_(Ni)^(-1)·h^(-1);SC=styrene carbonate)and durability at 70℃ under 1 atm CO_(2) pressure,which is much superior to Ni complex/ZIF,NiNP/ZIF-300,and most reported catalysts.This study offers a simple method of bifunctional SAC/MOF nanocomposite fabrication and usage,and provides guidance for the precise design of additional original SACs with unique catalytic properties.

关键词： single atom catalyst bifunctional CO_(2)conversion cycloaddition

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Adhesive Properties between Recycled Concrete Aggregate and Asphalt

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Journal of Traffic and Transportation Engineering(English Edition) 2024年

作者： Yueqin Hou Xiaoping Ji Yun Chen Haoyu Zhou Chengchen He Key Laboratory for Special Area Highway Engineering of Ministry of Education Chang'an University Jiangsu Shuangning Engineering Consulting Co. ltd. School of Human Settlements and Civil Engineering Xi'an Jiaotong University

The unique surface microscopic morphology (SMM) and chemical composition of RCA would affect its adhesion to asphalt. This research examined the SMM parameters and surface energies of RCA and asphalt utilizing laser microscope system (LMS) and atomic force microscopy (AFM)， correspondingly. The pull-off tests were employed to examine the macroscopic adhesive strength between recycled concrete aggregate (RCA) and asphalt， and the study examined the impact of SMM and surface energies of the materials on this macroscopic adhesive strength. In the final phase， this study delved into the multi-scale adhesion mechanisms between RCA and asphalt. Findings demonstrate that an increase in grade correspondingly elevates the surface roughness and surface energy of the asphalt. For asphalt containing bee-like structures， the surface energy in other regions surpassed that of the convex part and concave part. With the increase of water-cement ratio of RCA， the SMM roughness increases and the surface energy decreases. The adhesion of RCA to asphalt is the result of both physical and chemical adhesion， about 60% from chemical effect and the remaining about 40% from physical effect.

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Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

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Journal of energy Chemistry 2024年第6期93卷 299-305,I0008页

作者： Legeng Yu Nan Yao Yu-Chen Gao Zhong-Heng Fu Bo Jiang Ruiping Li Cheng Tang Xiang Chen Tsinghua Center for Green Chemical Engineering Electrification(CCEE) Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China National Materials Corrosion and Protection Data Center University of Science and Technology BeijingBeijing 100083China Ordos Carbon Neutral Research and Application Co. Ltd.Ordos 017010Inner Mongoli1China Institute for Carbon Neutrality Tsinghua UniversityBeijing 100084China Center for Next-Generation energy Materials and School of Chemical Engineering Sungkyunkwan University2066 Seobu-roJangan-guSuwon-siGyeonggi-do 16419Republic of Korea

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

关键词： Lithium batteries Graphite N-doping Electric double layer Molecular dynamics Constant potential method Electrode potential

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