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First-Principles Assessment of chemical Lithiation of Sulfide Electrolytes and its Impact on Their Transport, Electronic and Mechanical Properties

SSRN

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SSRN 2022年

作者： Hao, Wei Lee, Myungsuk Hwang, Gyeong S. Materials Science and Engineering Program The University of Texas at Austin AustinTX78712 United States McKetta Department of Chemical Engineering The University of Texas at Austin AustinTX78712 United States SK Innovation Korea Republic of

Sulfide-based solid electrolytes (SEs) have received considerable attention, but their practical application is hindered by the lack of chemical stability. When in contact with Li metal, sulfide SEs may undergo decomposition induced by lithiation, which could be largely responsible for the high interfacial impedance observed between them. While the underlying mechanism is still uncertain, this first-principles study examines the structural evolution of sulfide materials, Li3PS4 and Li10GeP2S12, upon lithiation and its impact on their transport, electronic and mechanical properties. Our calculations demonstrate that the lithiation reaction is thermodynamically favorable until reaching full lithiation in which PS43- and GeS44- tetrahedral anions are completely decomposed to S2-, P3- and Ge4- atomic ions. This process is also found to involve the transition formation of small P(Ge) clusters and more importantly an increase in the relative density which may cause void formation at the Li metal/SE interface. Moreover, our analyses highlight that, even when fully lithiated, the sulfide materials could retain the high Li-ion conductivity as well as the ability to block electron transport. This suggests that the chemical decomposition of sulfide SEs would not be the only factor that is responsible for the increase of interfacial impedance during electrochemical cycling. © 2022, The Authors. All rights reserved.

关键词： Solid electrolytes

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Magnetochiral Tunneling in Paramagnetic Co1/3NbS2

arXiv

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arXiv 2024年

作者： Lim, Seongjoon Singh, Sobhit Huang, Fei-Ting Pan, Shangke Wang, Kefeng Kim, Jaewook Kim, Jinwoong Vanderbilt, David Cheong, Sang-Wook Rutgers Center for Emergent Materials Department of Physics and Astronomy PiscatawayNJ08854 United States Department of Mechanical Engineering University of Rochester RochesterNY14627 United States Materials Science Program University of Rochester RochesterNY14627 United States State Key Laboratory Base of Novel Function Materials and Preparation Science School of Material Sciences and Chemical Engineering Ningbo University Zhejiang Ningbo315211 China Department of Physics and Astronomy Rutgers University PiscatawayNJ08854 United States

Electric currents have the intriguing ability to induce magnetization in nonmagnetic crystals with sufficiently low crystallographic symmetry. Some associated phenomena include the non-linear anomalous Hall effect in polar crystals and the nonreciprocal directional dichroism in chiral crystals when magnetic fields are applied. In this work, we demonstrate that the same underlying physics is also manifested in the electronic tunneling process between the surface of a nonmagnetic chiral material and a magnetized scanning probe. In the paramagnetic but chiral metallic compound Co1/3NbS2, the magnetization induced by the tunneling current is shown to become detectable by its coupling to the magnetization of the tip itself. This results in a contrast across different chiral domains, achieving atomic-scale spatial resolution of structural chirality. To support the proposed mechanism, we used first-principles theory to compute the chirality-dependent current-induced magnetization and Berry curvature in the bulk of the material. Our demonstration of this magnetochiral tunneling effect opens up a new avenue for investigating atomic-scale variations in the local crystallographic symmetry and electronic structure across the structural domain boundaries of low-symmetry nonmagnetic crystals. © 2024, CC BY.

关键词： Magnetization

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Room-temperature multiple ligands-tailored SnO_(2) quantum dots endow in situ dual-interface binding for upscaling efficient perovskite photovoltaics with high V_(OC)

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Light(science & Applications) 2021年第12期10卷 2467-2481页

作者： Zhiwei Ren Kuan Liu Hanlin Hu Xuyun Guo Yajun Gao Patrick W.K.Fong Qiong Liang Hua Tang Jiaming Huang Hengkai Zhang Minchao Qin Li Cui Hrisheekesh Thachoth Chandran Dong Shen Ming-Fai Lo Annie Ng Charles Surya Minhua Shao Chun-Sing Lee Xinhui Lu Frédéric Laquai Ye Zhu Gang Li Department of Electronic and Information Engineering Research Institute for Smart Energy(RISE)Guangdong-Hong Kong-Macao(GHM)Joint Laboratory for Photonic-Thermal-Electrical Energy Materials and DevicesThe Hong Kong Polytechnic UniversityHung HomKowloonHong KongChina Department of Electrical and Computer Engineering Nazarbayev UniversityNur-SultanKazakhstan The Hong Kong Polytechnic University Shenzhen Research Institute Shenzhen 518057China Hoffmann Institute of Advanced Materials Shenzhen Polytechnic7098 Liuxian BoulevardShenzhen 518055China Department of Applied Physics The Hong Kong Polytechnic UniversityHung HomKowloonHong KongChina Department of Chemical and Biological Engineering The Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina King Abdullah University of Science and Technology(KAUST) KAUST Solar Center(KSC)Physical Sciences and Engineering Division(PSE)Material Science and Engineering Program(MSE)Thuwal 23955-6900Kingdom of Saudi Arabia Department of Physics The Chinese University of Hong KongShatin 999077 Hong KongChina Center of Super-Diamond and Advanced Films(COSDAF) Department of ChemistryCity University of Hong KongHong KongChina

The benchmark tin oxide(SnO_(2))electron transporting layers(ETLs)have enabled remarkable progress in planar perovskite solar cell(PSCs).However,the energy loss is still a challenge due to the lack of“hidden interface”*** report a novel ligand-tailored ultrafine SnO_(2) quantum dots(QDs)via a facile rapid room temperature ***,the ligand-tailored SnO_(2) QDs ETL with multi-functional terminal groups in situ refines the buried interfaces with both the perovskite and transparent electrode via enhanced interface binding and perovskite *** novel ETLs induce synergistic effects of physical and chemical interfacial modulation and preferred perovskite crystallization-directing,delivering reduced interface defects,suppressed non-radiative recombination and elongated charge carrier *** conversion efficiency(PCE)of 23.02%(0.04 cm^(2))and 21.6%(0.98 cm^(2),V_(OC) loss:0.336 V)have been achieved for the blade-coated PSCs(1.54 eV E_(g))with our new ETLs,representing a record for SnO_(2) based blade-coated ***,a substantially enhanced PCE(V_(OC))from 20.4%(1.15 V)to 22.8%(1.24 V,90 mV higher V_(OC),0.04 cm^(2) device)in the blade-coated 1.61 eV PSCs system,via replacing the benchmark commercial colloidal SnO_(2) with our new ETLs.

关键词： perovskite interface quantum

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Molecular-Scale Insights into the Heterogeneous Interactions Between an m-Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

arXiv

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arXiv 2024年

作者： Bi, Liya Wang, Yufei Wang, Zhe Do, Alexandria Fuqua, Alexander Balto, Krista P. Zhang, Yanning Figueroa, Joshua S. Pascal, Tod A. Tao, Andrea R. Li, Shaowei Department of Chemistry and Biochemistry University of California San DiegoCA92093-0309 United States Program in Materials Science and Engineering University of California San DiegoCA92093-0418 United States Aiiso Department of Chemical and Nano Engineering University of California San DiegoCA92093-0448 United States Department of Physics and Astronomy University of California IrvineCA92697-4575 United States Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China Chengdu611731 China

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. Precise characterization of ligand-metal interactions is crucial for the rational design of ligands and the functionalization of nanoparticles. In this study, we found that the ligation behavior with an m-terphenyl isocyanide molecule differs significantly between Au and Ag nanoparticles, with distinct ligand extraction efficiencies and size dependencies. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand-metal interactions, as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized nanoparticles. © 2024, CC BY.

关键词： Ligands

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Expansion cooling prospects for large scale applications

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International Journal of Thermofluids 2023年 20卷

作者： Alami, Abdul Hai Alrashid, Rashid Mdallal, Ayman Yasin, Ahmad Ayoub, Mohamad Alasad, Shamma Aljaghoub, Haya Alashkar, Adnan Abdelkareem, Mohammad Ali Olabi, Abdul Ghani Orhan, Mehmet Department of Sustainable and Renewable Energy Engineering University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Sustainable Energy and Power Systems Research Centre RISE University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Department of Mechanical Engineering American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Department of Mechatronics Engineering American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Department of Industrial Engineering and Engineering Management University of Sharjah P.O. Box 27272 Sharjah United Arab Emirates Materials Science and Engineering PhD Program American University of Sharjah P.O. Box 26666 Sharjah United Arab Emirates Chemical Engineering Department Minia University Elminia Egypt Mechanical Engineering and Design School of Engineering and Applied Science Aston University Aston Triangle BirminghamB4 7ET United Kingdom

Air conditioning in general and cooling in particular are the biggest energy sinks among all electricity consumers. Mitigating energy needs of this sector by active or passive means is a necessity. This paper offers a comprehensive review of various cooling technologies for large scale applications and compares them in terms of economy, environmental footprint and most importantly, energy requirements. There is a main focus on the potential of using expansion cooling, which is defined in conjunction with cooling effects generated during the expansion process of a gas. The interest in such cooling technology stems from the double benefit of utilizing a large-scale compressed air energy storage (CAES) system that can also provide cooling via the expansion of air. This consequently manifests in reducing the electrical demand required for cooling applications. Such a concept is beneficial for hot climates, where most of the electrical demand is reserved for offsetting the cooling load. © 2023 The Author(s)

关键词： Compressed air energy storage

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Editorial for the Special Issue on "Computational Materials science"

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Advanced Theory and Simulations 2023年第10期6卷

作者： Caspary Toroker, Maytal Pavone, Michele Department of Materials Science and Engineering Technion-Israel Institute of Technology Haifa3200003 Israel The Nancy and Stephen Grand Technion Energy program Haifa Israel Department of Chemical Sciences University of Naples Federico II via Cintia 21 NaplesCAP 80126 Italy

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Piezoelectric and triboelectric nanogenerators: Promising technologies for self-powered implantable biomedical devices

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Nano Energy 2024年 119卷

作者： Khan, Arshad Joshi, Ravindra Sharma, Manish Kumar Ganguly, Anindita Parashar, Parag Wang, Ting-Wei Lee, Sangmin Kao, Fu-Cheng Lin, Zong-Hong Department of Biomedical Engineering National Taiwan University Taipei10167 Taiwan International Intercollegiate PhD Program National Tsing Hua University Hsinchu30013 Taiwan Department of Power Mechanical Engineering National Tsing Hua University Hsinchu30013 Taiwan Department of Materials Science and Engineering National Tsing Hua University Hsinchu30013 Taiwan Internet of Senses Research Center National Tsing Hua University Hsinchu30013 Taiwan Department of Biomedical Engineering and Environmental Sciences National Tsing Hua University Hsinchu30013 Taiwan School of Mechanical Engineering Chung-Ang University Seoul06974 Korea Republic of Department of Orthopaedic Surgery Chang Gung Memorial Hospital Taoyuan33305 Taiwan College of Medicine Chang Gung University Taoyuan33302 Taiwan Department of Chemical Engineering National Taiwan University Taipei10167 Taiwan

Implantable biomedical devices (IBDs) have garnered wide-scale attention in recent years due to their enormous contribution to the biomedical sector. However, an uninterrupted and reliable power source has consistently been the primary barrier for IBDs, which is greatly alleviated by batteries. The widespread application of battery-powered IBDs is hindered by several limitations, including bulkiness, limited capacity and shelf-life, and expenditure associated with surgery-based battery recharge/replacement. To address these challenges, state-of-the-art self-powering technologies have emerged, including implantable piezoelectric nanogenerators (iPENGs) and implantable triboelectric nanogenerators (iTENGs). These technologies enable IBDs to operate autonomously by harnessing the minute mechanical movements of internal organs, such as heartbeat, respiration, blood circulation, muscle contraction/relaxation, and lung vibration. This review focuses on the recent advancements in iTENGs and iPENGs for the development of self-powered IBDs with a wide range of applications, including energy harvesting from biomechanical and ultrasound sources and energy storage using batteries and capacitors. This study also explores the extensive sensing applications of IBDs in various areas including cardiac, gastrointestinal, bladder, and ligament-strain monitoring. Finally, therapeutic applications of IBDs, such as nerve stimulation, bone stimulation, cartilage therapy, tissue regeneration, muscle stimulation, drug delivery, and diabetes management are discussed. © 2023 Elsevier Ltd

关键词： Nanogenerators

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Recent advances in wearable electrochemical biosensors towards technological and material aspects

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Biosensors and Bioelectronics: X 2024年 19卷

作者： Hosseinzadeh Fakhr, Mahan Lopez Carrasco, Ivan Belyaev, Dmitry Kang, Jihun Shin, YeHyeon Yeo, Jong-Souk Koh, Won-Gun Ham, Jeongwoo Michaelis, Alexander Opitz, Joerg Beshchasna, Natalia Fraunhofer Institute for Ceramic Technologies and Systems IKTS Maria-Reiche-Straße 2 Dresden01109 Germany Faculty of Mechanical Science and Engineering Dresden University of Technology Dresden Germany School of Integrated Technology College of Computing Yonsei University Seoul Korea Republic of BK21 Graduate Program in Intelligent Semiconductor Technology Yonsei University Seoul Korea Republic of Department of Chemical and Biomolecular Engineering Yonsei University Seoul Korea Republic of

The next generation of wearable biosensors comes with the latest advancements in biosensor technology. Soft and stretchable electrode materials like hydrogels with the similar functionalities of human tissue including stretchability, self-healability, and responsiveness to different stimuli have emerged as the most versatile materials in wearable electronics. The incorporation of conductive nanofillers is found to enhance the sensitivity of the electrochemical biosensors significantly. Microfluidic technology has reduced the volume of samples and reagents required for the analysis, allowing continuous biomedical monitoring from a drop of biofluid. In this paper, the most advanced progress in electrochemical wearable platforms that can noninvasively and continuously monitor the biochemical markers in body fluids for the diagnosis and health management is reviewed. Innovation in microelectronics, modification, fabrication technologies, and detection methods are the main focus of the discussion. In particular, hydrogel-based sensors and microfluidic systems as the latest technology trends in wearable detection are discussed in detail. Integration of miniaturized electrochemical wearable biosensors with wireless technology as a great promise for real-time healthcare monitoring and point-of-care (POC) diagnostics is also summarized. Finally, we outline the most advanced wearable biosensors with optimized material and design as well as key challenges that need to be addressed to improve sensing performance (accuracy, sensitivity, selectivity, stability), portability (miniaturized size and light weight), and flexibility of the wearable biosensors. © 2024 The Authors

关键词： Body fluids

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Analysis of Total Mangrove Carbon Stock Degradation in Kendari Bay 1

Analysis of Total Mangrove Carbon Stock Degradation in Kenda...

引用

1st International Conference on Environment, Sustainability Issues and Community Development, INCRID 2019

作者： Iswandi Helmi, M. Hadiyanto Master Program of Environmetal Science Diponegoro University Indonesia Department of Marine Science Diponegoro University Indonesia Chemical Engineering Department Diponegoro University Indonesia

Mangrove ecosystems are one of the blue carbon ecosystems in the coastal region. Mangroves can assimilate high carbon and can save carbon in the long term. Settlements and various centres of community activities have developed on the coast of Kendari Bay, which drastically decreased mangrove vegetation. Research on blue carbon placed in mangrove forests is vital to be carried out to determine changes in regional conditions in the coastal region. Spatial modelling is used to estimate the degradation of blue carbon stocks. A remote sensing data is required for producing spatial and temporal maps. InVEST (Integrated Assessment of Ecosystem Services and Sacrifices) can be used for mapping and modelling total carbon stock changes based on land cover changing in Kendari Bay. Carbon stocks can be calculated through spatial and temporal mapping in InVEST with past, present and future scenarios. Spatial dan temporal maps form InVEST can be considered in determining policies related to mangrove management and making more appropriate decisions in managing Kendari Bay area. © 2020 IOP Publishing Ltd.

关键词： Carbon

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Bioactive Compounds from Mulberry (Morus Nigra L.) Leaves: Optimization of Ultrasonic Extraction and Encapsulation with Sodium Alginate

SSRN

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SSRN 2025年

作者： Ferreira de Campos, Talita A. Alves, Eloize Silva Silva, Natallya M. Feihrmann, Andresa C. Cardozo‐Filho, Lucio Santos Junior, Oscar O. Postgraduate Program in Food Science State University of Maringá Av. Colombo 5790 Paraná Maringá87020-900 Brazil Postgraduate Program in Chemical Engineering State University of Maringá Av. Colombo 5790 Paraná Maringá87020-900 Brazil Department of Chemistry State University of Maringá Av. Colombo 5790 Paraná Maringá87020-900 Brazil

This study presents an innovative approach integrating ultrasound-assisted extraction (UAE) with ionic gelation encapsulation and freeze-drying to optimize the recovery and delivery of bioactive compounds from black mulberry leaves. UAE, under optimized conditions (60 °C, 2.5 min, 20% amplitude), increased the concentration of chlorogenic acid by 2.47 times compared to conventional methods (2.38 ± 0.11 g/100 g), producing extracts with high phenolic content (168.17 mg GAE/g) and strong antioxidant activity (1076.46 µMol TE/g, DPPH). The encapsulation process achieved 73.88% efficiency, retaining 72-87% of total phenolics and antioxidant activity in DPPH, FRAP, and ABTS assays. Encapsulated compounds showed thermal stability up to 200 °C, confirmed by thermogravimetric analysis, and high bioaccessibility (84.61 ± 0.89%) in *in vitro* digestion tests. This approach highlights the synergy between sustainable extraction and encapsulation, with sodium alginate offering an ecologically friendly method to protect bioactives and ensure controlled release. © 2025, The Authors. All rights reserved.

关键词： Sodium alginate

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