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First-principles calculations of double resonance Raman spectra for monolayer MoTe2

Physical Review B 2022年第23期105卷 235401-235401页

作者： Jianqi Huang Huaihong Guo Lin Zhou Shishu Zhang Lianming Tong Riichiro Saito Teng Yang Zhidong Zhang Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences School of Material Science and Engineering University of Science and Technology of China Shenyang 110016 P. R. China College of Sciences Liaoning Petrochemical University Fushun 113001 P. R. China School of Chemistry and Chemical Engineering Frontiers Science Centre for Transformative Molecules Shanghai Jiao Tong University Shanghai 200240 P. R. China Center for Nanochemistry Beijing Science and Engineering Center for Nanocarbons Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular Engineering Peking University 100871 Beijing P. R. China Department of Physics Tohoku University Sendai Miyagi 980-8578 Japan

Since double resonance Raman (DRR) spectra are laser-energy dependent, the first-principles calculations of DRR for two-dimensional materials are challenging. Here, the DRR spectrum of monolayer MoTe2 is calculated by home-made program, in which we combine ab initio density functional theory calculations with the electron-phonon Wannier (EPW) method. Within the fourth-order perturbation theory, we are able to quantify not only the electron-photon matrix elements within the dipole approximation, but also the electron-phonon matrix elements using the Wannier functions. The reasonable agreement between the calculated and experimental Raman spectra is achieved, in which we reproduce some distinctive features of transition metal dichalcogenides (TMDCs) from graphene (for example, the dominant intervalley process involving an electron or a hole). Furthermore, we perform an analysis of the possible DRR modes over the Brillouin zone, highlighting the role of low-symmetry points. Raman tensors for some DRR modes are given by first-principles calculations from which laser polarization dependence is obtained.

关键词： 2-dimensional systems Monolayer films Transition metal dichalcogenides Density functional calculations Inelastic light scattering Raman spectroscopy

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Unraveling the stable cathode electrolyte interface in all solid-state thin-film battery operating at 5V

arXiv

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arXiv 2022年

作者： Shimizu, Ryosuke Cheng, Diyi Zhang, Minghao Lu, Bingyu Wynn, Thomas A. Burger, Randall Kim, Min-Cheol Zhu, Guomin Meng, Ying Shirley Department of NanoEngineering University of California San Diego La Jolla CA United States Materials Science and Engineering Program University of California San Diego La Jolla CA United States Pritzker school of Molecular Engineering University of Chicago ChicagoIL60637 United States

Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes continuous cell degradation through the oxidative decomposition of carbonate-based liquid electrolytes. In contrast, some solid-state electrolytes have a wide electrochemical stability range and can withstand the required oxidative potential. In this work, a thin-film battery consisting of a LNMO cathode with a solid lithium phosphorus oxynitride (LiPON) electrolyte is tested and their interface before and after cycling is characterized. With Li metal as the anode, this system can deliver stable performance for 600 cycles with an average Coulombic efficiency > 99%. Neutron depth profiling indicates a slight overlithiated layer at the interface prior to cycling;a result that is consistent with the excess charge capacity measured during the first cycle. Cryogenic electron microscopy further reveals intimate contact between LNMO and LiPON without noticeable structure and chemical composition evolution after extended cycling, demonstrating the superior stability of LiPON against a high voltage cathode. Consequently, we propose design guidelines for interface engineering that could accelerate the commercialization of a high voltage cell with solid or liquid electrolytes. Copyright © 2022, The Authors. All rights reserved.

关键词： Cathodes

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Snake-scale stimulated robust biomimetic composite triboelectric layer for energy harvesting and smart health monitoring

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Nano Energy 2024年 122卷

作者： Huang, Ming-Zheng Parashar, Parag Chen, An-Rong Shi, Shih-Chen Tseng, Yao-Hsuan Lim, Kee Chin Yeh, Hsuan-Yu Pal, Arnab Kang, Dun-Yen Lin, Zong-Hong Institute of Biomedical Engineering National Tsing Hua University Hsinchu 30013 Taiwan Department of Biomedical Engineering National Taiwan University Taipei 10617 Taiwan Department of Chemical Engineering National Taiwan University Taipei 10617 Taiwan Department of Materials Science and Engineering National Tsing Hua University Hsinchu 30013 Taiwan Department of Mechanical Engineering National Cheng Kung University Tainan 70101 Taiwan International Intercollegiate Ph.D. Program National Tsing Hua University Hsinchu 30013 Taiwan Department of Power Mechanical Engineering National Tsing Hua University Hsinchu 30013 Taiwan Internet of Senses Research Center National Tsing Hua University Hsinchu 30013 Taiwan

Extreme frictional wear of triboelectric layers severely hinders long-term sustainability of triboelectric nanogenerators (TENGs) for efficient ambient energy harvesting. The state-of-the-art solutions necessitate sophisticated structural designs and complex packaging constraints, impeding the feasibility of TENGs for practical applications. Herein, inspired by the structures and compositions of snake scales, a biomimetic composite (BC) film is fabricated as a wear-resistant triboelectric contact layer. The successful formation of disulfide bond-facilitated cross-linkage of cysteine proteins in the keratin-based BC film promotes excellent mechanical resilience and durability, thereby solving the material abrasion challenges associated with solid-solid triboelectric layers. The BC film, with toothed microstructure, exhibits improved charge transfer, low friction, and consistent long-term stable outputs compared to commercial films. Furthermore, a self-powered BC film-based TENG is integrated into a bicycle for biomechanical energy harvesting, lightening warning signals for safer night ride with stable 300 V electrical output for at least 6 h. Moreover, a smart health monitoring system is further proposed by embedding TENG-based sensors into the bicycle saddle, accurately capturing the rider's pelvic-saddle interactions on varying terrain slopes. By leveraging the unique biomechanical information, machine learning-assisted user identification and terrain slope data classifications are achieved with high accuracies, laying a foundation for futuristic smart healthcare applications. This work provides a strategy to reduce material abrasion by exploiting the unique characteristics of a biomimetic material, facilitating a basis for efficient environmental energy harvesting and smart sensing. © 2024 Elsevier Ltd

关键词： Biomechanical energy harvesting Biomimetic Smart healthcare Snake-scales Triboelectric nanogenerator Wear resistance

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Generating Silicon-Rich AFX Zeolite Using Rigid Diquaternary Alkylammonium Structure Directing Agent Towards Stable Selective Catalytic Reduction of NOx by NH3

SSRN

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SSRN 2023年

作者： Shi, Zheru Sun, Han Wang, Lei Deng, Quanzheng Gong, Chen-Xin Han, Lu Li, Kaixiang Deng, Wei Zhu, Yi-An Li, Zhenguo Chen, Haijun Zhu, Kake UNILAB State Key Laboratory of Chemical Engineering School of Chemical Engineering East China University of Science and Technology 130 Meilong Road Shanghai200237 China Department of Electronics Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology Nankai University Tianjin300071 China School of Chemistry and Molecular Engineering Nanjing Tech University South Puzhu Rd. 30 Nanjing211816 China School of Chemical Science and Engineering Tongji University Shanghai200092 China National Engineering Laboratory for Mobile Source Emission Control Technology China Automotive Technology & Research Center Co. Ltd Tianjin300300 China School of Optoelectronic Materials and Technology Jianghan University Wuhan430056 China

New synthetic protocols to manipulate Si/Al ratios of small pore zeolites hold promise to find better selective NOx reduction catalyst using NH3 as reducing agent (NH3-SCR). AFX zeolite as NH3-SCR catalyst is currently impeded by the insufficient hydrothermal stability owing to the low Si/Al ratio. In this contribution, we report the synthesis of AFX zeolite using N,N-(1,4-phenylenebis(methylene))bis(N,N-diethylethanaminium) as organic structure directing agent (OSDA) to increase the framework Si/Al ratio to 7.8, giving rise to a marked enhancement of hydrothermal stability to withstand hydrothermal aging at 850 oC for up to 10 h. The increase in Si/Al ratio for AFX zeolite minimizes catalytic cycle driven by Brønsted acid site and broadens high temperature operation window (150-520 oC) for Cu-exchange catalyst. Moreover, the hydrothermally aged Cu-AFX catalyst exhibits comparable catalytic activity to that of the fresh catalyst owing to Cu re-distribution that reinforced the framework stability. © 2023, The Authors. All rights reserved.

关键词： Ammonia

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Surface molecular engineering to enable processing of sulfide solid electrolytes in humid ambient air

arXiv

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arXiv 2024年

作者： Liu, Mengchen Hong, Jessica J. Sebti, Elias Zhou, Ke Wang, Shen Feng, Shijie Pennebaker, Tyler Hui, Zeyu Miao, Qiushi Lu, Ershuang Harpak, Nimrod Yu, Sicen Zhou, Jianbin Oh, Jeong Woo Song, Min-Sang Luo, Jian Clément, Raphaële J. Liu, Ping Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Materials Department University of California Santa Barbara Santa BarbaraCA United States Materials Research Laboratory University of California Santa BarbaraCA United States Program of Materials Science University of California La Jolla San DiegoCA United States Department of Chemistry University of California La Jolla San DiegoCA United States LG Energy Solution Ltd. LG Science Park Magokjungang 10-ro Gangseo-gu Seoul07796 Korea Republic of

Sulfide solid-state electrolytes (SSEs) are promising candidates to realize all solid-state batteries (ASSBs) due to their superior ionic conductivity and excellent ductility. However, their hypersensitivity to moisture requires processing environments that are not compatible with today's lithium-ion battery manufacturing infrastructure. Herein, we present a reversible surface modification strategy that enables the processability of sulfide SSEs (e. g., Li6PS5Cl) under humid ambient air. We demonstrate that a long chain alkyl thiol, 1-undecanethiol, is chemically compatible with the electrolyte with negligible impact on its ion conductivity. Importantly, the thiol modification extends the amount of time that the sulfide SSE can be exposed to air with 33% relative humidity (33% RH) with limited degradation of its structure while retaining a conductivity of above 1 mS cm-1 for up to 2 days, a more than 100-fold improvement in protection time over competing approaches. Experimental and computational results reveal that the thiol group anchors to the SSE surface, while the hydrophobic hydrocarbon tail provides protection by repelling water. The modified Li6PS5Cl SSE maintains its function after exposure to ambient humidity when implemented in a Li0.5In||LiNi0.8Co0.1Mn0.1O2 ASSB. The proposed protection strategy based on surface molecular interactions represents a major step forward towards cost-competitive and energy-efficient sulfide SSE manufacturing for ASSB applications. Copyright © 2024, The Authors. All rights reserved.

关键词： Sulfur compounds

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Unveiling the role of Fe_(3)O_(4)in polymer spin valve near Verwey transition

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Nano Research 2021年第1期14卷 304-310页

作者： Shuaishuai Ding Yuan Tian Xiang Liu Ye Zou Huanli Dong Wenbo Mi Wenping Hu Tianjin Key Laboratory of Molecular Optoelectronic Sciences Department of ChemistrySchool of SciencesTianjin UniversityTianjin 300072China Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology School of ScienceTianjin UniversityTianjin 300354China Beijing National Laboratory for Molecular Sciences Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China School of Physics and Electronics Hunan UniversityChangsha 410082China Collaborative Innovation Center of Chemical Science and Engineering Tianjin 300072China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityBinhai New CityFuzhou 350207China

The spinterface formed between ferromagnetic(FM)electrode and organic materials is vital for performance optimization in organic spin valve(OSV).Half-metallic Fe_(3)O_(4)with drastic change in structure,conductivity and magnetic property near Verwey transition can serve as an intrinsic spinterface ***,such modulating effect of Fe_(3)O_(4)in OSV has not been comprehensively investigated,especially below the Verwey transition temperature(Tv).Here,we highlight the important role of Fe_(3)O_(4)electrode in reliable-working and controllable Fe_(3)O_(4)/P3HT/Co polymer spin valves by investigating the magnetoresistance(MR)above and below *** order to distinguish between different contributions to charge transport and related MR responses,the systematic electronic and magnetic characterizations were carried out in full temperature ***,the first-order metal-insulator transition in Fe_(3)O_(4)has a dramatic effect on the MR enhancement of polymer spin valves at ***,both the conducting mode transformation and MR line shape modulation could be accomplished across *** research renders unique scenario to multimodal storage by external thermodynamic parameters,and further reveals the importance of spin-dependent interfacial modification in polymer spin valves.

关键词： polymer spin valves Fe_(3)O_(4) Verwey transition magnetoresistance

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A heteropore covalent organic framework for adsorptive removal of Cd(Ⅱ) from aqueous solutions with high efficiency

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Chinese chemical Letters 2020年第2期31卷 386-390页

作者： Na Liu Liangfeng Shi Xianghao Han Qiao-Yan Qi Zong-Quan Wu Xin Zhao Department of Polymer Science and Engineering School of Chemistry and Chemical Engineeringand Anhui Key Laboratory of Advanced Catalytic Materials and Reaction EngineeringHefei University of TechnologyHefei 230009China CAS Key Laboratory of Synthetic and Self-Assembly Chemistry for Organic Functional Molecules Center for Excellence in Molecular SynthesisShanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China

A heteropore covalent organic framework(COF) integrating tetraphenylethene skeleton and catechol segment is designed and *** exhibits extremely high stability in water under different pH conditions,which makes it an excellent material for adsorptive removal of Cd(Ⅱ) from aqueous solutions with very fast adsorption kinetics,high uptake capacity,and good recyclability.

关键词： Covalent organic frameworks Heteropore Hierarchical porosity Cd(Ⅱ)removal Water treatment

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12 Connecting Sites Linked Three-dimensional Covalent Organic Frameworks with Intrinsic Non-interpenetrated shp Topology for Photocatalytic H2O2Synthesis

引用

Angewandte Chemie 2024年第15期136卷

作者： Xinxin Wang Yucheng Jin Ning Li Hao Zhang Xiaolin Liu Xiya Yang Houhe Pan Tianyu Wang Kang Wang Dongdong Qi Jianzhuang Jiang Beijing Advanced Innovation Center for Materials Genome Engineering Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials Department of Chemistry and Chemical Engineering School of Chemistry and Biological Engineering University of Science and Technology Beijing Beijing 100083 China

Developing high connectivity (>8) three-dimensional (3D) covalent organic frameworks (COFs) towards new topologies and functions remains a great challenge owing to the difficulty in getting high connectivity organic building blocks. This however represents the most important step towards promoting the diversity of COFs due to the still limited dynamic covalent bonds available for constructing COFs at this stage. Herein, highly connected phthalocyanine-based (Pc-based) 3D COFs MPc-THHI-COFs (M=H 2 , Ni) were afforded from the reaction between 2,3,9,10,16,17,23,24-octacarboxyphthalocyanine M(TAPc) (M=H 2 , Ni) and 5,5′,5′′,5′′′,5′′′′,5′′′′′-(triphenylene-2,3,6,7,10,11-hexayl)hexa(isophthalohydrazide) (THHI) with 12 connecting sites. Powder X-ray diffraction analysis together with theoretical simulations and transmission electron microscopy reveals their crystalline nature with an unprecedented non-interpenetrated shp topology. Experimental and theoretical investigations disclose the broadened visible light absorption range and narrow optical band gap of MPc-THHI-COFs. This in combination with their 3D nanochannels endows them with efficient photocatalysis performance for H 2 O 2 generation from O 2 and H 2 O via 2e − oxygen reduction reaction and 2e − water oxidation reaction under visible-light irradiation (λ >400 nm). This work provides valuable result for the development of high connectivity functional COFs towards diverse application potentials.

关键词： 3D covalent organic frameworks high connectivity shp topology phthalocyanines H2O2 photosynthesis

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Dopant-free hole transporting materials with supramolecular interactions and reverse diffusion for efficient and modular p-i-n perovskite solar cells

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science China Chemistry 2020年第7期63卷 987-996页

作者： Rongming Xue Moyao Zhang Deying Luo Weijie Chen Rui Zhu Yang(Michael)Yang Yaowen Li Yongfang Li Laboratory of Advanced Optoelectronic Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China State Key Laboratory fo r Artificial Microstructure and Mesoscopic Physics Department of PhysicsPeking UniversityBeijing 100871China State Key Laboratory of Modern Optical Instrumentation College of Optical Science and EngineeringZhejiang UniversityHangzhou310027China Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190China

The rational design of dopant-free organic hole-transporting layer(HTL) materials is still a challenge for realizing high-efficient and stable p-i-n planar perovskite solar cells(pero-SCs). Here, we synthesized two π-conjugated small-molecule HTL materials through tailoring the backbone and conjugated side chain to carefully control molecular conformation. The resultant BDT-TPAs Th containing a planar fused benzo[1,2-b:4,5-b′]dithiophene(BDT) core and a conjugated thiophene side chain showed the planar conformation. X-ray crystallography showed a favorable stacking model in solid states under the parallel-displaced π-πand additional S-π weak-bond supramolecular interactions, thus achieving an obviously increased hole mobility without *** an HTL material in p-i-n planar pero-SCs, the marginal solubility of BDT-TPA-s Th enabled inverse diffusion into the perovskite precursor solution for assisting the subsequent perovskite film growth and passivating the uncoordinated Pb2+ ion defects. As a result, the planar p-i-n pero-SCs exhibited a champion power conversion efficiency(PCE) of 20.5% and enhanced moisture stability. Importantly, the BDT-TPA-s Th HTL material also showed weak thickness-photovoltaic dependence, and the pero-SCs with blade-coated BDT-TPA-s Th as a HTL achieved a 15.30% PCE for the 1-cm2 modularized device. This HTL material design strategy is expected to pave the way toward high-performance, dopant-free and printing large-area planar p-i-n pero-SCs.

关键词： hole-transporting materials supramolecular interactions reverse diffusion p-i-n planar perovskite solar cells

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Rationally pairing photoactive materials for high-performance polymer solar cells with efficiency of 16.53%

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science China Chemistry 2020年第2期63卷 265-271页

作者： Yue Wu Yan Zheng Hang Yang Chenkai Sun Yingying Dong Chaohua Cui He Yan Yongfang Li Laboratory of Advanced Optoelectronic Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China CAS Research/Education Center for Excellence in Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China Department of Chemistry Energy Institute and Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and ReconstructionHong Kong University of Science and TechnologyClear Water Bay KowloonHong KongChina

The emergence of non-fullerene acceptors(NFA) offers a promising opportunity to develop high-performance donor/acceptor pairs with high power conversion efficiency,as NFAs offer tunable energy levels,broad absorption and suitable aggregation *** order to enhance light-harvesting capability of active layers,we choose a wide bandgap polymer PTQ10 as the donor to blend with a narrow bandgap NFAY6 as the *** comparison with PTQ10:IDIC blend,~130 nm red-shifted absorption spectrum is observed in the PTQ10:Y6 blend,which potentially enhance the short-circuit current density(Jsc) for the *** addition,the optimal PTQ10:Y6 blend shows higher photoluminescence quenching efficiency and more efficient charge separation,higher charge mobilities,as well as weaker bimolecular recombination over the PTQ10:IDIC blend,which leads to an outstanding power conversion efficiency(PCE) of 16.53%,with a notable Jsc of 26.65 mA cm^-2 and fill factor(FF) of 0.751.

关键词： polymer solar cells polymer donor nonfullerene acceptor power conversion efficiency

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