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Photo‑Energized MoS_(2)/CNT Cathode for High‑Performance Li–CO_(2)Batteries in a Wide‑Temperature Range

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Nano-Micro Letters 2025年第1期17卷 160-175页

作者： Tingsong Hu Wenyi Lian Kang Hu Qiuju Li Xueliang Cui Tengyu Yao Laifa Shen Jiangsu key laboratory of materials and Technologies for energy storage College of Materials Science and TechnologyNanjing University of Aeronautics and AstronauticsNanjing 210016People’s Republic of China

Li–CO_(2) batteries are considered promising energy storage systems in extreme environments such as Mars;however,severe performance degradation will occur at a subzero temperature owning to the sluggish reaction ***,a photo-energized strategy adopting sustainable solar energy in wide working temperature range Li–CO_(2) battery was achieved with a binder-free MoS_(2)/carbon nanotube(CNT)photo-electrode as *** unique layered structure and excellent photoelectric properties of MoS_(2) facilitate the abundant generation and rapid transfer of photo-excited carriers,which accelerate the CO_(2) reduction and Li_(2)CO_(3) decomposition upon *** illuminated battery at room temperature exhibited high discharge voltage of 2.95 V and mitigated charge voltage of 3.27 V,attaining superior energy efficiency of 90.2%and excellent cycling stability of over 120 *** at an extremely low temperature of−30℃,the battery with same electrolyte can still deliver a small polarization of 0.45 V by the photoelectric and photothermal synergistic mechanism of MoS_(2)/CNT *** work demonstrates the promising potential of the photo-energized wide working temperature range Li–CO_(2) battery in addressing the obstacle of charge overpotential and energy efficiency.

关键词： Li-CO_(2)batteries Photo-energized Wide operation-temperature Kinetics MoS_(2)

Construction of 3D porous Cu_(1.81)S/nitrogen-doped carbon frameworks for ultrafast and long-cycle life sodium-ion storage

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International Journal of Minerals,Metallurgy and materials 2025年第1期32卷 191-200页

作者： Chen Chen Hongyu Xue Qilin Hu Mengfan Wang Pan Shang Ziyan Liu Tao Peng Deyang Zhang Yongsong Luo key laboratory of Microelectronics and energy of henan Province Henan Joint International Research Laboratory of New Energy Storage TechnologyCollege of Physics and Electronic EngineeringXinyang Normal UniversityXinyang 464000China School of Physics and Electronic Engineering Nanyang Normal UniversityNanyang 473061China

Transition metal sulfides have great potential as anode mterials for sodium-ion batteries(SIBs)due to their high theoretical specific ***,the inferior intrinsic conductivity and large volume variation during sodiation-desodiation processes seriously affect its high-rate and long-cyde performance,unbeneficial for the application as fast-charging and long-cycling SIBs ***,the three-dimensional porous Cu_(1.81)S/nitrogen-doped carbon frameworks(Cu_(1.81)S/NC)are synthesized by the simple and facile sol-gel and annealing processes,which can accommodate the volumetric expansion of Cu_(1.81)S nanoparticles and accelerate the transmission of ions and electrons during Na^(+)insertion/extraction processes,exhibiting the excellent rate capability(250.6 mA·g^(-1)at 20.0 A·g^(-1))and outstanding cycling stability(70% capacity retention for 6000 cycles at 10.0 A·g^(-1))for ***,the Na-ion full cells coupled with Na_(3)V_(2)(PO_(4))_(3)/C cathode also demonstrate the satisfactory reversible specific capacity of 330.5 mAh·g^(-1)at 5.0 A·g^(-1)and long-cycle performance with the 86.9% capacity retention at 2.0 A·g^(-1)after 750 *** work proposes a promising way for the conversionbased metal sulfides for the applications as fast-charging sodium-ion battery anode.

关键词： copper sulfide nanoparticles porous carbon framework fast charging long-cycle performance sodium-ion full batteries

An Unprecedented Efficiency with Approaching 21%Enabled by Additive‑Assisted Layer‑by‑Layer Processing in Organic Solar Cells

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Nano-Micro Letters 2025年第2期17卷 372-375页

作者： Shuai Xu Youdi Zhang Yanna Sun Pei Cheng Zhaoyang Yao Ning Li Long Ye Lijian Zuo Ke Gao key laboratory of Advanced Green Functional materials College of ChemistryChangchun Normal UniversityChangchun 130032People’s Republic of China Shandong Provincial key laboratory for Science of Material Creation and energy Conversion School of Chemistry and Chemical EngineeringShandong UniversityQingdao 266237People’s Republic of China College of Polymer Science and Engineering Sichuan UniversityChengdu 610065People’s Republic of China State key laboratory and Institute of Elemento‑Organic Chemistry Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071People’s Republic of China Institute of Polymer Optoelectronic materials and Devices State key laboratory of Luminescent materials and Devices South China University of TechnologyGuangzhou 510640People’s Republic of China Tianjin key laboratory of Molecular Optoelectronic Sciences School of Materials Science and EngineeringTianjin UniversityTianjin 300350People’s Republic of China State key laboratory of Silicon materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027People’s Republic of China

Recently published in Joule,Feng Liu and colleagues from Shanghai Jiaotong University reported a record-breaking 20.8%power conversion efficiency in organic solar cells(OSCs)with an interpenetrating fibril network active layer morphology,featuring a bulk p-in structure and proper vertical segregation achieved through additive-assisted layer-by-layer *** optimized hierarchical gradient fibrillar morphology and optical management synergistically facilitates exciton diffusion,reduces recombination losses,and enhances light capture *** approach not only offers a solution to achieving high-efficiency devices but also demonstrates the potential for commercial applications of OSCs.

关键词： Organic solar cells Additive-assisted layer-by-layer processing Three-dimensional fibril morphology Bulk p-i-n structure Optical management

A novel two-dimensional SiO sheet with high-stability,strain tunable electronic structure,and excellent mechanical properties

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Chinese Physics B 2021年第7期30卷 382-386页

作者： Shijie Liu Hui Du henan key laboratory of photoelectric energy storage materials and applications School of Physics and EngineeringHenan University of Science and TechnologyLuoyang 471023China State key laboratory of Superhard materials Jilin UniversityChangchun 130012China

Using the structure search of particle swarm optimization(PSO)algorithm combined with density functional theory(DFT),we conduct a systematic two-dimensional(2D)material research on the SiO and discover a P2 monolayer *** phonon spectrum shows that the 2D P2 is dynamic-stable under ambient *** dynamics simulations show that 2D P2 can still exist stably at a high temperature of 1000 K,indicating that 2D P2 has application potential in high-temperature *** intrinsic 2D P2 structure has a quasi-direct band gap of 3.2 e *** 2D P2 structure can be transformed into a direct band gap semiconductor by appropriate strain,and the band gap can be adjusted to the ideal band gap of 1.2 e V–1.6 e V for photovoltaic *** unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.

关键词： 2D material SiO sheet first-principles method strain

First-principles study of a new BP_(2)two-dimensional material

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Chinese Physics B 2022年第8期31卷 542-546页

作者： Zhizheng Gu Shuang Yu Zhirong Xu Qi Wang Tianxiang Duan Xinxin Wang Shijie Liu Hui Wang Hui Du henan key laboratory of photoelectric energy storage materials and applications School of Physics and EngineeringHenan University of Science and TechnologyLuoyang 471023China State key laboratory of Superhard materials Jilin UniversityChangchun 130012China

Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2using the first principles method, and find a new PMM2 *** analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 e V, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials.

关键词： two-dimensional material density functional theory direct band gap strain

Structural,Electronic,Optical and Thermodynamic Properties of Nanolaminated Boride Cr_4AlB_6

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Chinese Journal of Structural Chemistry 2018年第10期37卷 1572-1584页

作者： ZHANG Rui-Zhou CUI Hong-Ling LI Xiao-Hong College of Physics and Engineering Henan University of Science and TechnologyLuoyang471003China henan key laboratory of photoelectric energy storage materials and applications Luoyang 471023China

Density functional calculations were used to investigate the structural,electronic,optical and thermal properties of Cr_4AlB_*** optimized lattice constants and atomic positions accord well with the experimental *** analysis of band structure and density of states confirms the metallic nature of Cr_4AlB_*** static dielectric constant e1（0） is about 128.0,and the maximum optical conductivity occurs at about 8.12 *** the photon energy range from 7.87 to 23.48 e V,Cr_4AlB_6 presents a metal reflective *** plasma resonance frequency wp of Cr_4AlB_6 is at the photon energy of 23.85 eV,and Cr_4AlB_6 will be transparent and change from metallic to dielectric response if the incident light has frequency greater than the plasma frequency of Cr_4AlB_*** properties including the primitive cell volume and thermal expansion,the bulk modulus and heat capacity Cv were further investigated with the increasing temperature and pressure by using the quasi-harmonic Debye model.

关键词： electronic structure optical property thermodynamic property band structure first-principles calculations

Structural, optical, and thermal properties of MAX-phase Cr2AlB2

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Frontiers of physics 2018年第2期13卷 93-101页

作者： Xiao-Hong Li Hong-Ling Cui Rui-Zhou Zhang College of Physics and Engineering Henan University of Science and Technology Luoyang 471023 China Department of Chemistry Nanjing University of Science and Technology Nanjing 210094 China henan key laboratory of photoelectric energy storage materials and applications Luoyang 471023 China

First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation （GGA）. Calculation of the elastic constant and phonon dispersion indicates that Cr2AlB2 is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr2AlB2 is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr^AlB~ are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 ~3 at T = 300 K, P - 0 GPa. The ability of Cr2AlB2 to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr2AlB2 shows that the static dielectric function of Cr2AlB2 is 53.1, and the refractive index no is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr2AlB2, Cr2AlB2 changes from metallic to dielectric material.

关键词： electronic structure optical properties first-principles calculations Cr2AlB2 thermalproperties

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

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Chinese Physics B 2020年第9期29卷 311-319页

作者： Hui Wang Ze-Yu Zhang Xiao-Wu Cai Zi-Han Liu Yong-Xiang Zhang Zhen-Long Lv Wei-Wei Ju Hui-Hui Liu Tong-Wei Li Gang Liu Hai-Sheng Li Hai-Tao Yan Min Feng henan key laboratory of photoelectric energy storage materials and applications School of Physics EngineeringHenan University of Science and TechnologyLuoyang 471023China First High School of Luoyang City Luoyang 471001China Institute of Microelectronics of Chinese Academy of Sciences Beijing 100029China School of Physics Nankai UniversityTianjin 300071China

Up to now,at least 806 carbon allotropes have been proposed *** interesting carbon allotropes(named Pbam-32,P6/mmm,and I43d)were recently uncovered based on a random sampling strategy combined with space group and graph *** calculation results show that they are superhard and remarkably stable compared with previously proposed metastable *** indicates that they are likely to be synthesized in *** use the factor group analysis method to analyze theirΓ-point vibrational *** to their large number of atoms in primitive unit cells(32 atoms in Pbam-32,36 atoms in P6/mmm,and 94 atoms in I43d),they have many Raman-and infrared-active *** are 48 Raman-active modes and 37 infrared-active modes in Pbam-32,24 Raman-active modes and 14 infrared-active modes in P6/mmm,and 34 Raman-active modes and 35 Raman-and infrared-active modes in *** calculated Raman spectra can be divided into middle frequency range from 600 cm-1 to 1150 cm-1 and high frequency range above 1150 *** largest infrared intensities are 0.82,0.77,and 0.70(D/Å)2/amu for Pbam,P6/mmm,and I43d,*** calculated results provide an insight into the lattice vibrational spectra of these sp3 carbon allotropes and suggest that the middle frequency Raman shift and infrared spectrum may play a key role in identifying newly proposed carbon allotropes.

关键词： Raman and infrared spectra carbon allotrope first-principles calculation

锂硅合金的力学、声学及光学性质的第一性原理研究（英文）

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2019年第8期20卷 614-626页

作者： Xiao-hong LI Hong-ling CUI Rui-zhou ZHANG College of Physics and Engineering Henan University of Science and TechnologyLuoyang 471023China henan key laboratory of photoelectric energy storage materials and applications Luoyang 471023China

概要:锂硅合金作为潜在的锂离子电池已被广泛研究。了解锂硅合金的力学、声学和光学性质对于改进电池的性能非常重要。本文从理论上研究了几种锂硅合金的一系列特性。研究表明,这些锂硅合金具有力学稳定性。随着锂浓度的增加,锂硅合金中... 详细信息

概要:锂硅合金作为潜在的锂离子电池已被广泛研究。了解锂硅合金的力学、声学和光学性质对于改进电池的性能非常重要。本文从理论上研究了几种锂硅合金的一系列特性。研究表明,这些锂硅合金具有力学稳定性。随着锂浓度的增加,锂硅合金中Si-Si键减少,从而使其越来越容易变形。弹性模量的分析表明,随着锂浓度的增加,体模量增加,且Li22Si5的杨氏模量各向异性最强。杨氏模量各向异性强度的次序为:Li22Si5>Li15Si4>Li Si>Li17Si4>Li12Si7>Li13Si4。从声速的各向异性分析得知,横向声速小于相应的纵向声速。立方体系的纵波在[111]方向最快,正交体系的纵波在[001]方向最快,而四方晶系的纵波在[010]方向最快。所研究的锂硅合金的导热性较低,且当光子能量小于20 eV时,显示出较高的各向异性。

关键词：力学特性导热性锂离子电池弹性各向异性第一性原理计算