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Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 388-398页

作者： Wang, Yue Zhao, Yinchang Ni, Jun Dai, Zhenhong Yantai Univ Dept Phys Yantai 264005 Peoples R China Tsinghua Univ Dept Phys State Key Lab Low Dimens Quantum Phys Beijing 100084 Peoples R China Frontier Sci Ctr Quantum Informat Beijing 100084 Peoples R China

We employ advanced first principles methodology, merging self-consistent phonon theory and the Boltzmann transport equation, to comprehensively explore the thermal transport and thermoelectric properties of KCdAs. Notably, the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon lifetimes. Through various methodologies, including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes, the article unveils microphysical mechanisms contributing to the low kappa(L) within KCdAs. Key features include significant anisotropy in Cd atoms, pronounced anharmonicity in K atoms, and relative vibrations in non-equivalent As atomic layers. Cd atoms, situated between As layers, exhibit rattling modes and strong lattice anharmonicity, contributing to the observed low kappa(L). Remarkably flat bands near the valence band maximum translate into high PF, aligning with ultralow kappa(L) for exceptional thermoelectric performance. Under optimal temperature and carrier concentration doping, outstanding ZT values are achieved: 4.25 (a(b)-axis, p-type, 3 x 10(19) cm(-3), 500 K), 0.90 (c-axis, p-type, 5 x 10(20) cm(-3), 700 K), 1.61 (a(b)-axis, n-type, 2 x 10(18) cm(-3), 700 K), and 3.06 (c-axis, n-type, 9 x 10(17) cm(-3), 700 K).

关键词： anharmonic lattice dynamics electron transport characteristics first principles calculation lattice thermal transport octahedron thermoelectric properties TOTAL-ENERGY CALCULATIONS FIGURE CONDUCTIVITY MERIT CRYSTALS LIMIT HEAT PBSE PBTE

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Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

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CLEAN ENERGY 2024年第2期8卷 168-176页

作者： Arifin, Rizal Winardi, Yoyok Riyanto, Didik Darminto Univ Muhammadiyah Dept Mech Engn Jl Budi Utomo 10 Ponorogo 63471 Indonesia Univ Muhammadiyah Dept Elect Engn Jl Budi Utomo 10 Ponorogo 63471 Indonesia Univ Muhammadiyah Dept Phys Educ Jl KH Ahmad Dahlan 1 Mataram 83115 Indonesia Brawijaya Univ Dept Phys Jl Vet Malang 65145 Indonesia Inst Teknol Sepuluh Nopember Dept Phys Kampus ITS Sukolilo Surabaya 60111 Indonesia

Numerous researchers in the energy field are engaged in a competitive race to advance hydrogen as a clean and environmentally friendly fuel. Studies have been conducted on the different aspects of hydrogen, including its production, storage, transportation and utilization. The catalytic methane decomposition technique for hydrogen production is an environmentally friendly process that avoids generating carbon dioxide gas, which contributes to the greenhouse effect. Catalysts play a crucial role in facilitating rapid, cost-effective and efficient production of hydrogen using this technique. In this study, reactive molecular dynamics simulations were employed to examine the impact of Pt-7 cluster decoration on the surface of a Ni (110) catalyst, referred to as Pt-7-Ni (110), on the rates of methane dissociation and molecular hydrogen production. The reactive force field was employed to model the atomic interactions that enabled the formation and dissociation of chemical bonds. Our reactive molecular dynamics simulations using the Pt-7-Ni (110) catalyst revealed a notable decrease in the number of methane molecules, specifically similar to 11.89 molecules per picosecond. The rate was approximately four times higher than that of the simulation system utilizing a Ni (110) catalyst and approximately six times higher than that of the pure methane, no-catalyst system. The number of hydrogen molecules generated during a simulation period of 150 000 fs was greater on the Pt-7-Ni (110) surface than in both the Ni (110) and pure methane systems. This was due to the presence of numerous dissociated hydrogen atoms on the Pt-7-Ni (110) surface. [GRAPHICS] .

关键词： hydrogen production catalytic methane decomposition reactive molecular dynamics Pt-7 cluster Ni (110) GRAPHENE GROWTH FORCE-FIELD SIMULATION DISSOCIATION PERFORMANCE INSIGHT STORAGE REAXFF ENERGY CH4

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Tailoring Electrode-Electrolyte Interface Using an Electron-Deficient Borate-Based Additive in MgTFSI2-MgCl2/DME Electrolyte for Rechargeable Magnesium Batteries

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 167-175页

作者： Fan, Haiyan Zhang, Xinxin Xiao, Jianhua Chen, Wenjie Lin, Qiyuan Ng, Zi Shyun Lin, Yitao Su, Yi Pan, Ludi Su, Yipeng Ren, Shuaiyang Liu, Haowen Li, Xuanzhang Zhang, Yuegang Tsinghua Univ State Key Lab Low Dimens Quantum Phys Beijing 100084 Peoples R China Tsinghua Univ Dept Phys Beijing 100084 Peoples R China Frontier Sci Ctr Quantum Informat Beijing 100084 Peoples R China

Rechargeable magnesium metal batteries need an electrolyte that forms a stable and ionically conductive solid electrolyte interphase (SEI) on the anodes. Here, we used molecular dynamic simulation, density functional theory calculation, and X-ray photoelectron spectroscopy analysis to investigate the solvation structures and SEI compositions in electrolytes consisting of dual-salts, magnesium bis(trifluoromethanesulfonyl)imide (MgTFSI2), and MgCl2, with different additives in 1,2-dimethoxyethane (DME) solvent. We found that the formed [Mg-3(mu-Cl)(4)(DME)(m)TFSI2] (m = 3, 5) inner-shell solvation clusters in MgTFSI2-MgCl2/DME electrolyte could easily decompose and form a MgO- and MgF2-rich SEI. Such electron-rich inorganic species in the SEI, especially MgF2, turned out to be detrimental for Mg plating/stripping. To reduce the MgF2 and MgO contents in SEI, we introduce an electron-deficient tri(2,2,2-trifluoroethyl) borate (TFEB) additive in the electrolyte. Mg//Mg cells using the MgTFSI2-MgCl2/DME-TFEB electrolyte could cycle stably for over 400 h with a small polarization voltage of similar to 150 mV. Even with the presence of 800 ppm H2O, the electrolyte with TFEB additive could still preserve its good electrochemical performance. The optimized electrolyte also enabled stable cycling and high-rate capability for Mg//Mo6S8 and Mg//CuS full cells, showing great potential for future applications.

关键词： electrolyte additives interfacial chemistry magnesium metal batteries solvation structure

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Towards sustainable solar cells: unveiling the latest developments in bio-nano materials for enhanced DSSC efficiency

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CLEAN ENERGY 2024年第3期8卷 238-257页

作者： Tamilselvan, Sethu Narayanan Shanmugan, S. Koneru Lakshmaiah Educ Fdn Coll Engn Res Ctr Solar Energy Dept Engn Phys Vaddeswaram 522502 Andhra Pradesh India

Fossil fuels-instrumental in powering the nineteenth-century Industrial Revolution-are now under heightened scrutiny due to environmental concerns and carbon emissions. Consequently, there is a global impetus towards achieving carbon-neutral energy production, with solar energy emerging as a cornerstone in this transition. Over the past three decades, dye-sensitized solar cells (DSSCs) have gained increasing prominence due to their unique advantages. This review elucidates several crucial elements essential to DSSC construction, notably bio-nano materials, prized for their structural flexibility, cost-effectiveness and high molar absorption coefficient. It delves into the intricate relationship between molecular structure and DSSC performance, showcasing significant advancements with light-to-power conversion efficiencies reaching 11%. A comprehensive analysis of the photovoltaic performance of DSSCs utilizing bio-nano-based dyes offers invaluable insights into the state of this rapidly evolving industry. Key components under scrutiny include transparent conductive oxide (TCO) layers, physical techniques for metal oxide deposition onto TCO thin films, diverse dye variants and foundational knowledge of components ripe for growth and enhancement. Moreover, the review outlines the latest breakthroughs in the field, providing glimpses into the current status of prototype DSSCs. This review elucidates several crucial elements essential to dye-sensitized solar cell construction, notably bio-nano materials, and delves into the intricate relationship between molecular structure and dye-sensitized solar cell performance. Graphical Abstract

关键词： DSSC performance TCO thin films environmental solution FREE ORGANIC-DYES ZINC-OXIDE NANOSTRUCTURED PHOTOANODE SILVER NANOPARTICLES COUNTER ELECTRODES QUANTUM-DOT TIN OXIDE LOW-COST ELECTROLYTES GRAPHENE

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A comprehensive review of radiation effects on solder alloys and solder joints

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DEFENCE TECHNOLOGY 2024年第9期39卷 86-102页

作者： Ismail, Norliza Yusoff, Wan Yusmawati Wan Manaf, Nor Azlian Abdul Amat, Azuraida Ahmad, Nurazlin Salleh, Emee Marina Univ Pertahanan Nas Malaysia Ctr Def Fdn Studies Dept Phys Kuala Lumpur 57000 Malaysia Mineral Res Ctr Dept Mineral & Geosci Malaysia Jalan Sultan Azlan Shah Ipoh 31400 Perak Malaysia

In the realm of military and defence applications, exposure to radiation significantly challenges the performance and reliability of solder alloys and joints in electronic systems. This comprehensive review examines radiation-induced effects on solder alloys and solder joints in terms of microstructure and mechanical properties. In this paper, we evaluate the existing literature, including experimental studies and fundamental theory, to provide a comprehensive overview of the behavior of solder materials under radiation. A review of the literature highlights key mechanisms that contribute to radiation-induced changes in the microstructure, such as the formation of intermetallic compounds, grain growth, micro-voids and micro-cracks. Radiation is explored as a factor influencing solder alloy hardness, strength, fatigue and ductility. Moreover, the review addresses the challenges and limitations inherent in studying the effects of radiation on solder materials and offers recommendations for future research. It is crucial to understand radiation-induced effects on solder performance to design robust and radiationresistant electronic systems. A review of radiation effects on solder materials and their applications in electronics serves as a valuable resource for researchers, engineers, and practitioners in that field. (c) 2024 China Ordnance Society. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co. Ltd. This is an open access article under the CC BY-NC-ND license (http://***/ licenses/by-nc-nd/4.0/).

关键词： Defence technology Solder alloy Solder joints Radiation-induced effect Microstructure Mechanical properties MICROSTRUCTURAL EVOLUTION GAMMA-IRRADIATION DAMAGE SN RELIABILITY SNAGCU ISSUES RAY

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Stabilized Nickel-Rich-Layered Oxide Electrodes for High-Performance Lithium-Ion Batteries

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 60-73页

作者： Ahaliabadeh, Zahra Miikkulainen, Ville Mantymaki, Miia Colalongo, Mattia Mousavihashemi, Seyedabolfazl Yao, Lide Jiang, Hua Lahtinen, Jouko Kankaanpaa, Timo Kallio, Tanja Aalto Univ Sch Chem Engn Dept Chem & Mat Sci CMAT Espoo 02150 Finland Univ Helsinki Dept Chem Helsinki 00014 Finland Aalto Univ Sch Sci Dept Appl Phys Espoo 02150 Finland Umicore Finland Oy Kokkola 67101 Finland

Next-generation Li-ion batteries are expected to exhibit superior energy and power density, along with extended cycle life. Ni-rich high-capacity layered nickel manganese cobalt oxide electrode materials (NMC) hold promise in achieving these objectives, despite facing challenges such as capacity fade due to various degradation modes. Crack formation within NMC-based cathode secondary particles, leading to parasitic reactions and the formation of inactive crystal structures, is a critical degradation mechanism. Mechanical and chemical degradation further deteriorate capacity and lifetime. To mitigate these issues, an artificial cathode electrolyte interphase can be applied to the active material before battery cycling. While atomic layer deposition (ALD) has been extensively explored for active material coatings, molecular layer deposition (MLD) offers a complementary approach. When combined with ALD, MLD enables the deposition of flexible hybrid coatings that can accommodate electrode material volume changes during battery operation. This study focuses on depositing TiO2$$ {\mathrm{TiO}}_2 $$-titanium terephthalate thin films on a LiNi0.8Mn0.1Co0.1O2$$ {\mathrm{LiNi}}_{0.8}{\mathrm{Mn}}_{0.1}{\mathrm{Co}}_{0.1}{\mathrm{O}}_2 $$ electrode via ALD-MLD. The electrochemical evaluation demonstrates favorable lithium-ion kinetics and reduced electrolyte decomposition. Overall, the films deposited through ALD-MLD exhibit promising features as flexible and protective coatings for high-energy lithium-ion battery electrodes, offering potential contributions to the enhancement of advanced battery technologies and supporting the growth of the EV and stationary battery industries. Ni-rich NMC811 electrodes in lithium-ion batteries face aging challenges with capacity loss and crack formation. To counteract, TiO2$$ {\mathrm{TiO}}_2 $$-titanium terephthalate films, via atomic/molecular layer deposition, enhance structural stability. The flexible organic component improves lithium d

关键词： degradation mechanisms electrolyte decomposition hybrid coatings lithium-ion battery lithium-ion kinetics molecular layer deposition NMC811 HIGH-ENERGY DENSITY CATHODE MATERIALS DEPOSITION SURFACE

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Understanding Bonding Nature of α-Keggin Polyoxometalates [XW12O40]n- (X = Al, Si, P, S): A Generalized Superatomic Perspective

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 176-183页

作者： Li, Rui Shi, Yulei Yu, Famin Wang, Rui Yan, Haitao Teo, Boon K. Wang, Zhigang Capital Normal Univ Dept Phys Beijing 100048 Peoples R China Jilin Univ Coll Phys Key Lab Mat Simulat Methods & Software Minist Educ Changchun 130012 Peoples R China Jilin Univ Inst Atom & Mol Phys Changchun 130012 Peoples R China Jilin Univ Inst Theoret Chem Coll Chem Changchun 130012 Peoples R China Xiamen Univ Coll Chem & Chem Engn State Key Lab Phys Chem Solid Surfaces Xiamen 361005 Peoples R China

alpha-Keggin polyoxometalates (POMs) [XW12O40](n-) (X = Al, Si, P, S) are widely used in batteries owing to their remarkable redox activity. However, the mechanism underlying the applications appears inconsistent with the widely accepted covalent bonding nature. Here, first-principles calculations show that XW12 are core-shell structures composed of a shell and an XO4n- core, both are stabilized by covalent interactions. Interestingly, owing to the presence of a substantial number of electrons in W12O36 shell, the frontier molecular orbitals of XW12 are not only strongly delocalized but also exhibit superatomic properties with high-angular momentum electrons that do not conform to the Jellium model. Detailed analysis indicates that energetically high lying filled molecular orbitals (MOs) have reached unusually high-angular momentum characterized by quantum number K or higher, allowing for the accommodation of numerous electrons. This attribute confers strong electron acceptor ability and redox activity to XW12. Moreover, electrons added to XW12 still occupy the K orbitals and will not cause rearrangement of the MOs, thereby maintaining the stability of these structures. Our findings highlight the structure-activity relationship and provide a direction for tailor-made POMs with specific properties at atomic level.

关键词： first principles molecular orbital polyoxometalate redox activity superatom ELECTRONIC SHELL STRUCTURE CORRELATION-ENERGY BASIS-SET DENSITY STABILITY CHEMISTRY HETEROPOLYANIONS ORBITALS MODEL DFT

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Study of boundary layer characteristics during the landfalling of a Nisarga cyclone

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TROPICAL CYCLONE RESEARCH AND REVIEW 2024年第2期13卷 55-71页

作者： Pawar, Rani P. Priyadarshini, Prajna Dharmaraj, T. Nade, Dada P. Patil, Mahendra N. Patil, Omkar M. Victor, N. Jeni Pawar, Sambhaji M. Kanase, D. G. Pawar, Sunil D. Indian Inst Trop Meteorol Minist Earth Sci Pune Maharashtra India Bharati Vidyapeeths Dr Patangrao Kadam Mahavidya Dept Phys Sangli India IIG KSK Geomagnet Res Lab Allahabad Uttar Pradesh India Sanjay Ghodawat Univ Kolhapur Dept Phys Kolhapur India

One of the most important parameters in meteorology is the mean wind pro fi le in the tropical cyclone boundary layer. The vertical pro fi le of wind speed and wind direction were measured during the period of the Nisarga cyclone from May 31st, 2020, to June 5th, 2020, using the newly installed Phased Array Doppler Sodar system at the Center for Space and Atmospheric Science (CSAS), Sanjay Ghodawat University, Kolhapur (16.74 degrees N, 74.37 degrees E; near India ' s western coast). Our analysis revealed that the maximum mean wind speed was 17 m/s on June 3, 2020, at 10:00 IST. It also shows the change in wind direction from southwest to southeast on June 2 and 3, 2020. Daily high-resolution reanalysis data in the domain, 0 - 25 degrees N, 65 - 110 degrees E, during the period from May 31st to June 5th, 2020, revealed the variation of the atmospheric pressure of the Nisarga cyclone from 1000 to 1008 hPa, sea surface temperature (SST) between 30 degrees C and 31 degrees C, outgoing longwave radiation (OLR) between 100 and 240 Wm-2 , wind speed between 3 and 15 m/s, and low values of vertical wind shear (VWS) were observed to the north of Nisarga track. These observations may provide more insights for the study of boundary layer turbulence during cyclonic activities. (c) 2024 The Shanghai Typhoon Institute of China Meteorological Administration. Publishing services by Elsevier B.V. on behalf of KeAi Communication Co. Ltd. This is an open access article under the CC BY license (http://***/licenses/by/4.0/).

关键词： Phased Array Doppler Sodar Tropical cyclone Atmospheric boundary layer Vertical turbulence intensity VERTICAL WIND SHEAR TROPICAL CYCLONES SODAR OBSERVATIONS GRAVITY-WAVES PERSPECTIVES TEMPERATURE INTENSITY MONSOON BENGAL BAY

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Biodiesel production from waste cooking oil using calcium oxide derived from scallop shell waste

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CLEAN ENERGY 2024年第2期8卷 113-126页

作者： Puspitasari, Poppy Pramono, Diki Dwi Fiansyah, Davi Nur Permanasari, Avita Ayu Mufti, Nandang Abd Razak, Jeefferie Univ Negeri Malang Dept Mech & Ind Engn Malang Indonesia Univ Negeri Malang Ctr Adv Mat & Renewable Energy Malang Indonesia Univ Negeri Malang Fac Math & Nat Sci Dept Phys Malang Indonesia Univ Teknikal Malaysia Melaka Fak Kejuruteraan Pembuatan Melaka Malaysia

Biodiesel is one of the alternative forms of diesel fuel and can be obtained using the transesterification process of waste cooking oil with a catalyst to accelerate the reaction. The heterogeneous catalyst from waste scallop shells is used due to its potential for being reused in the subsequent transesterification reactions. Heterogeneous catalysts can also be recycled, contributing to their environmentally friendly nature. This study aims to identify the performance of recycling a calcium oxide (CaO) catalyst from scallop shell waste on synthesis biodiesel. The method used is the transesterification method with the basic ingredients of waste cooking oil using a CaO catalyst. Then, after the transesterification process is complete, the catalyst is separated from the biodiesel and recycled to be reused in the transesterification process up to five times. The biodiesel samples obtained are identified for yield value, physico-chemical properties, thermal properties and performance. X-ray diffraction characterization results for the CaO catalyst show that it has a crystal size of 67.83 nm. Scanning electron microscope characterization shows that it has spherical particle shapes. Fourier transform infrared characterization shows the presence of Ca-O bonds. The highest biodiesel yield value of 74.23% is obtained in biodiesel Cycle 1. The flash point value of biodiesel samples ranges from 141.2 degrees C to 149 degrees C. Further, all of the biodiesel samples exhibit a cetane number of 75. The highest lower heating value of 38.22 MJ/kg is obtained in biodiesel Cycle 1 and the viscosity of the biodiesel samples ranges from 5.65 to 5.88 cSt. The density of the biodiesel samples ranges from 881.23 to 882.92 kg/m3. Besides, ester functional groups (C=O) and methyl functional groups have been successfully formed in all samples, with the methyl oleate compound observed as dominating the biodiesel samples. The cloud point value of the biodiesel samples ranges from 12 degrees C t

关键词： biodiesel CaO catalyst waste cooking oil scallop shell DUTY DIESEL-ENGINE EMISSION CHARACTERISTICS HETEROGENEOUS CATALYST PERFORMANCE COMBUSTION NANOPARTICLES BLENDS PALM OPTIMIZATION EXTRACTION

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Antifouling Properties of Electrospun Polymeric Coatings Induced by Controlled Surface Morphology

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ENERGY & ENVIRONMENTAL MATERIALS 2024年第6期7卷 409-419页

作者： Favrin, Fabio L. Zavagna, Lorenzo Sestini, Matteo Esin, Semih Azimi, Bahareh Labardi, Massimiliano Milazzo, Mario Gallone, Giuseppe Batoni, Giovanna Danti, Serena Univ Pisa Dept Civil & Ind Engn Largo Lucio Lazzarino 2 I-56122 Pisa Italy Univ Pisa Dept Translat Res & New Technol Med & Surg Via San Zeno 35-39 I-56123 Pisa Italy Massachusetts Inst Technol MIT Dept Civil & Environm Engn Massachusetts Ave 77 Cambridge MA 02139 USA Inst Chem & phys Proc IPCF Natl Res Council CNR Pisa Res Area Via Moruzzi 1 I-56124 Pisa Italy

Nosocomial infections affect implanted medical devices and greatly challenge their functional outcomes, becoming sometimes life threatening for the patients. Therefore, aggressive antibiotic therapies are administered, which often require the use of last-resort drugs, if the infection is caused by multi-drug-resistant bacteria. Reducing the risk of bacterial contamination of medical devices in the hospitals has thus become an emerging issue. Promising routes to control these infections are based on materials provided with intrinsic bactericidal properties (i.e., chemical action) and on the design of surface coatings able to limit bacteria adhesion and fouling phenomena (i.e., physical action), thus preventing bacterial biofilm formation. Here, we report the development and validation of coatings made of layer-by-layer deposition of electrospun poly(vinylidene fluoride-co-trifluoro ethylene) P(VDF-TrFE) fibers with controlled orientations, which ultimately gave rise to antifouling surfaces. The obtained 10-layer surface morphology with 90 degrees orientation fibers was able to efficiently prevent the adhesion of bacteria, by establishing a superhydrophobic-like behavior compatible with the Cassie-Baxter regimen. Moreover, the results highlighted that surface wettability and bacteria adhesion could be controlled using fibers with diameter comparable to bacteria size (i.e., achievable via electrospinning process), by tuning the intra-fiber spacing, with relevant implications in the future design of biomedical surface coatings.

关键词： additive manufacturing Escherichia coli fibers Poly(vinylidene fluoride-co-trifluoro ethylene) P(VDF-TrFE) Pseudomonas aeruginosa superhydrophobic IN-VITRO MICRO SUPERHYDROPHOBICITY INFECTION RISK NANO

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