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Flexible molecules dedicate to release strain of inverted inorganic perovskite solar cell

Journal of Energy Chemistry 2025年第1期100卷 87-93页

作者： Hongrui Sun Sanlong Wang Pengyang Wang Yali Liu Shanshan Qi Biao Shi Ying Zhao Xiaodan Zhang Institute of Photoelectronic Thin Film devices and technology Renewable Energy Conversion and Storage Center State Key Laboratory of Photovoltaic Materials and CellsNankai University Key Laboratory of Photoelectronic Thin Film devices and technology of Tianjin Haihe Laboratory of Sustainable Chemical Transformations engineering research center of Thin Film Photoelectronic technology of Ministry of Education Collaborative Innovation center of Chemical Science and engineering (Tianjin)

The tensile strain in inorganic perovskite films induced by thermal annealing is one of the primary factors contributing to the inefficiency and instability of inorganic perovskite solar cells （IPSCs）,which reduces the defect formation ***,a flexible molecule 5-maleimidovaleric acid （5-MVA） was introduced as a strain buffer to release the residual strain of *** anhydride and carboxyl groups in 5-MVA interact strongly with the uncoordinated Pb2+through Lewis acid-base reaction,thus tightly“pull”the perovskite *** in-between soft carbon chain increased the structural flexibility of CsPbI2.85Br0.15perovskite materials,which effectively relieved the intrinsic internal strain of CsPbI2.85Br0.15,resisted the corrosion of external strain,and also reduced the formation of defects such as VIand *** addition,the introduction of 5-MVA improved crystal quality,passivated residual defects,and narrowed energy level ***,power conversion efficiency （PCE） of NiOxbased inverted IPSCs increased from 19.25% to 20.82% with the open-circuit voltage enhanced from 1.164 V to 1.230 *** release of strain also improved the stability of CsPbI2.85Br0.15perovskite films and devices.

关键词： Inverted inorganic perovskite solar cells Flexible molecules Strain release Crystallization Energy barrier High PCE

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Mechanistic insight into the synergy between nickel single atoms and nanoparticles on N-doped carbon for electroreduction of CO2

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Journal of Energy Chemistry 2025年第1期100卷 327-336页

作者： Mingdong Sun Wenwen Guan Cailing Chen Chao Wu Xiaoling Liu Biao Meng Tao Chen Yu Han Jun Wang Shibo Xi Yu Zhou State Key Laboratory of Materials-Oriented Chemical engineering College of Chemical Engineering Nanjing Tech University Advanced Membranes and Porous Materials center Physical Sciences and Engineering Division King Abdullah University of Science and Technology Institute of Sustainability for Chemicals Energy and Environment A*STAR (Agency for Science Technology and Research) College of Materials Science and engineering Sichuan University

The synergy of single atoms （SAs） and nanoparticles （NPs） has demonstrated great potential in promoting the electrocatalytic carbon dioxide reduction reaction （CO2RR）;however,the rationalization of the SAs/NPs proportion remains one challenge for the catalyst ***,a Ni2+-loaded porous poly（ionic liquids）(PIL) precursor synthesized through the free radical self-polymerization of the ionic liquid monomer,1-allyl-3-vinylimidazolium chloride,was pyrolyzed to prepare the Ni,N co-doped carbon materials,in which the proportion of Ni SAs and NPs could be facilely modulated by controlling the annealing *** catalyst Ni-NC-1000 with a moderate proportion of Ni SAs and NPs exhibited high efficiency in the electrocatalytic conversion of CO2into *** Ni K-edge X-ray absorption near-edge structure （XANES） spectra and theoretical calculations were conducted to gain insight into the synergy of Ni SAs and *** charge transfer from Ni NPs to the surrounding carbon layer and then to the Ni SAs resulted in the electron-enriched Ni SAs active *** the electroreduction of CO2,the coexistence of Ni SAs and NPs strengthened the CO2activation and the affinity towards the key intermediate of*COOH,lowering the free energy for the potential-determining*CO2→*COOH step,and therefore promoted the catalysis efficiency.

关键词： Single atom catalyst Synergy effect Carbon catalyst Electrocatalysis

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Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential

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International Journal of Minerals,Metallurgy and Materials 2025年第2期32卷 439-449页

作者： Jia Zhao Taixi Feng Guimin Lu National engineering research center for Integrated Utilization of Salt Lake Resource East China University of Science and TechnologyShanghai 200237China Joint International Laboratory for Potassium and Lithium Strategic Resources East China University of Science and TechnologyShanghai 200237China

The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(dPMd) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(dP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained dP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via dPMd simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关键词： magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation

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Boosting charge extraction and efficiency of inverted perovskite solar cells through coordinating group modification at the buffer layer/cathode interface

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Nano research 2025年第1期18卷 415-423页

作者： Zhiqing Liang Ziqiu Ren Ziyu Wang Nan Yan Ling Li Bo Zhang Yanlin Song College of Chemistry Zhengzhou UniversityZhengzhou 450052China Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy DevicesShaanxi Engineering Lab for Advanced Energy Technology School of Materials Science and EngineeringShaanxi Normal UniversityXi’an 710119China Key Laboratory of Green printing Institute of ChemistryChinese Academy of Sciences(ICCAS)Beijing Engineering Research Center of Nanomaterials for Green Printing TechnologyNational Laboratory for Molecular Sciences(BNLMS)Beijing 100190China

In inverted perovskite solar cells (PSCs),effective modification of the interface between the metalcathode and electron transport layer (ETL) is crucial forachieving high performance and stability. Herein, sulfonatedbathocuproine, commonly known as disodium bathocuproinedisulfonate (BCdS), was employed as a cathode buffer layerto address the interfacial issues at the [6,6]-phenyl-C61-butyricacid methyl ester (PCBM)/Ag interface. BCdS possesses theability to form coordinate bonds with Ag electrodes. Theutilization of the BCdS buffer layer enhanced the chargeextraction capability at the cathode interface whilesimultaneously achieving interfacial defect passivation,improving interfacial contact and increasing the built-in electricfield. Consequently, a power conversion efficiency (PCE) of25.06% was achieved. Furthermore, owing to the excellent filmforminguniformity of BCdS on PCBM, the stability of thedevice was also improved. After storage in dry air for morethan 2000 h, the device maintained 96% of its initial efficiency. This work underscores the remarkable potential of tailoringcoordination groups to enhance charge extraction efficiency at the ETL-cathode interface, unveiling a promising newfrontier in buffer layer development and performance optimization strategies for PSCs.

关键词： perovskite solar cells buffer layer bathocuproine disulfonate coordination group modification electron transport layer(ETL)-cathode interface

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Rapid directionally solidified microstructure characteristic and fracture behaviour of laser melting deposited Nb–Si–Ti alloy

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Progress in Natural Science:Materials International 2021年第1期31卷 113-120页

作者： Wei Liu Xinyu Ren Neng Li Chao Gao Huaping Xiong 3d printing research and engineering technology center Beijing Institute of Aeronautical Materials

Aiming at achieving fine and directionally-solidified microstructure of Nb-Si based alloy,Nb,Si and Ti powder particles were utilized as the raw materials,and laser melting deposition（LMd） experiments were conducted with1500 W and 2000 W laser power,*** microstructure characteristic,micro-hardness,and indentation fracture toughness were examined by scanning electron microscope（SEM）,X-ray energy dispersive spectrometer（XEdS） and X-ray diffraction（XRd）.The results showed that the two kinds of as-deposited Nb-17 Si-23 Ti alloy samples were mainly composed of Nbss,（Nb,Ti）3 Si and Ti-rich Nbss,and the microstructure presents rapid directionally-solidified characteristic,in which the crystallographic direction of Nbss and crystallographic direction of（Nb,Ti）3 Si tend to be parallel to the LMd building *** the laser power increasing from 1500 W to 2000 W,the microstructure became more oriented and *** the sample at 2000 W,the dendrite spacing was only about 1-2 μm,and Nbss and（Nb,Ti）3 Si couples grow alternately and they are parallel to the building direction *** the meantime the micro-hardness and indentation fracture toughness reached 1075 HV and 20.3 MPa·m1/2,respectively,indicating significant improvement by the directional growth of fine Nbss and（Nb,Ti）3 Si phases,and the dimple fracture mode of the Nbss dendrites.

关键词： Nb–Si based Alloy Laser melting deposition directional solidification Microstructure characteristic Fracture behaviour

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Microstructure Characteristics and Mechanical Properties of Nb-17Si-23Ti Ternary Alloys Fabricated by In Situ Reaction Laser Melting deposition

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Acta Metallurgica Sinica(English Letters) 2018年第4期31卷 362-370页

作者： Wei Liu Hua-Ping Xiong Neng Li Shao-Qing Guo Ren-Yao Qin 3d printing research and engineering technology center Beijing Institute of Aeronautical MaterialsBeijing 100095China

Fabrication of ternary Nb-17Si-23Ti alloys was attempted by in situ reaction laser melting deposition（LMd）with dual powder feeding method from Nb-28 at.% Ti powder mixture and pure Si *** microstructures of the as-deposited alloys were examined with scanning electronic microscope,and the phase constituents were analyzed by X-ray energy-dispersive spectrometer and X-ray ***,the effect of laser power on microstructure charac-teristics,microhardness and indentation fracture toughness was also *** in situ reaction LMd process resulted in remarkable refinement of the *** as-deposited samples mainly consisted of Nbss,metastable（NbTi）3Si and Ti-rich *** the increase in the laser power from 1000 to 2000 W,the Nbss morphology changed from discontinuous dendritic to near equiaxed,but the Ti-rich Nbss phase tended to ***,with the increase in the laser power,the microhardness of as-deposited samples increased from 822 to 951 HV,while the indentation fracture toughness was improved from 12.3 to 14.1 MPa mt/*** corresponding mechanism is also discussed.

关键词： Nb-Si-Ti alloys Laser melting deposition Microstructure Mechanical properties In situreaction

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Laser Additive Manufacturing on Metal Matrix Composites: A Review

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Chinese Journal of Mechanical engineering 2021年第3期34卷 195-210页

作者： Neng Li Wei Liu Yan Wang Zijun Zhao Taiqi Yan Guohui Zhang Huaping Xiong 3d printing research&engineering technology center Beijing Institute of Aeronautical MaterialsBeijing 100095China

Important progresses in the study of laser additive manufacturing on metal matrix composites(MMCs)have been *** efforts and advances in additive manufacturing on 5 types of MMCs are presented and *** main focus is on the material design,the combination of reinforcement and the metal matrix,the synthesis principle during the manufacturing process,and the resulted microstructures as well as ***,the trend of development in future is forecasted,including:Formation mechanism and reinforcement principle of strengthening phase;Material and process design to actively achieve expected performance;Innovative structure design based on the special properties of laser AM MMCs;Simulation,monitoring and optimization in the process of laser AM MMCs.

关键词： Laser additive manufacturing Metal matrix composites Microstructure Property

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Progress in additive manufacturing on new materials: A review

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Journal of Materials Science & technology 2019年第2期35卷 242-269页

作者： Neng Li Shuai Huang Guodong Zhang Renyao Qin Wei Liu Huaping Xiong Gongqi Shi Jon Blackburn 3d printing research & engineering technology center Beijing Institute of Aeronautical Materials TWI Ltd Granta Park Great Abington

Recent efforts and advances in additive manufacturing(AM) on different types of new materials are presented and reviewed. Special attention is paid to the material design of cladding layers, the choice of feedstock materials, the metallurgical behavior and synthesis principle during the AM process, and the resulted microstructures and properties, as well as the relationship between these factors. Thereafter,the trend of development in the future is forecasted, including: Effects of the particles size and size distribution of powders; Approaches for producing fine microstructures; Opportunities for creating new materials by AM; Wide applications in reconditioning of damaged components; Challenges for deep understanding and applications of the AMed new materials. The idea of "develop Materials" or "Create Materials" by AM is highlighted, but a series of scientific, technological and engineering problems remain to be solved in future.

关键词： Additive manufacturing Feedstock material Laser and electron beam melting Microstructure Property

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Boosting bidirectional sulfur conversion enabled by introducing boron-doped atoms and phosphorus vacancies in Ni2P for lithium-sulfur batteries

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Journal of Energy Chemistry 2025年第1期100卷 760-769页

作者： Lin Peng Yu Bai Hang Li Meixiu Qu Zhenhua Wang Kening Sun Advanced research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing Key Laboratory of Chemical Power Source and Green Catalysis School of Chemistry and Chemical Engineering Beijing Institute of Technology

Lithium-sulfur （Li-S） batteries have gained great attention due to the high theoretical energy density and low cost,yet their further commercialization has been obstructed by the notorious shuttle effect and sluggish redox ***,we supply a strategy to optimize the electron structure of Ni2P by concurrently introducing B-doped atoms and P vacancies in Ni2P （Vp-B-Ni2P）,thereby enhancing the bidirectional sulfur *** study indicates that the simultaneous introduction of B-doped atoms and P vacancies in Ni2P causes the redistribution of electron around Ni atoms,bringing about the upward shift of d-band center of Ni atoms and effective d-p orbital hybridization between Ni atoms and sulfur species,thus strengthening the chemical anchoring for lithium polysulfides （LiPSs） as well as expediting the bidirectional conversion kinetics of sulfur ***,theoretical calculations reveal that the incorporation of B-doped atoms and P vacancies in Ni2P selectively promotes Li2S dissolution and nucleation ***,the Li-S batteries with Vp-B-Ni2P-separators present outstanding rate ability of 777 m A h g-1at 5 C and high areal capacity of 8.03 mA h cm-2under E/S of 5μL mg-1and sulfur loading of 7.20 mg *** work elucidates that introducing heteroatom and vacancy in metal phosphide collaboratively regulates the electron structure to accelerate bidirectional sulfur conversion.

关键词： Lithium sulfur batteries

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Microstructure and properties of AlSi7Mg alloy fabricated by selective laser melting

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China Foundry 2021年第4期18卷 416-423页

作者： Shuai Huang Shao-qing Guo Biao Zhou Guo-hui Zhang Xue-jun Zhang 3d printing research and engineering technology center Beijing Institute of Aeronautical MaterialsBeijing 100095China

The AlSi7Mg alloy was fabricated by selective laser melting(SLM),and its microstructure and properties at different building directions after heat treatment were *** show that the microstructure of SLM AlSi7Mg samples containes three zones:fine grain zone,coarse grain zone,and heat affected *** fine-grain regions locate inside the molten pool,and the grains are *** coarse-grain regions locate in the overlap of molten *** T6 treatment,the microstructure at the molten pool boundary is still the network eutectic Si,but the network structure becomes discrete,and is composed of intermittent,chain-like eutectic Si *** yield strength at three directions(xy,45°,z direction)of the AlSi7Mg alloy samples fabricated by SLM is improved after T6 heat *** fracture mechanism of the samples is a mixed ductile and brittle fracture before heat treatment and ductile fracture after heat treatment.

关键词： selective laser melting AlSi7Mg alloy microstructure mechanical property

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