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Synergistic effect of bonding heterogeneity and phonon localization in introducing excellent thermoelectric properties in layered heteroanionic NdZnSbO material

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Journal of Energy chemistry 2025年第1期100卷 259-272页

作者： Da Wan Shuwei Tang Shulin Bai Xiaodong Li Peng Ai Wanrong Guo Tuo Zheng College of materials science and Engineering Liaoning Technical University faculty of chemistry Northeast Normal University

Layered rare-earth metal oxides, harnessing the dual properties of oxides and two-dimensional layered materials, exhibit remarkable thermal stability and quantum confinement effects. Therefore, this work adopts the first-principles calculation combined with the Boltzmann transport theory to predict the thermoelectric properties of NdZnSbO compound. The coexistence of weak interlayer van der Waals interactions, robust intralayer ionic bonding, and partial covalent bonding leads to remarkable bonding heterogeneity, which engenders pronounced phonon scattering and imposes constraints on thermal transport along the out-of-plane direction. The weakened chemical bonds induced by the antibonding states, together with the rattling-like behavior of the Zn atom, culminate in the profound anharmonicity in the layered NdZnSbO compound. The weakening bond and heavy element contribute to the softness of phonon modes, which significantly diminishes the phonon group velocity. The redistribution-dominated four-phonon scattering process spans a large optical gap, which effectively reduces the lattice thermal conductivity. The NdZnSbO compound exhibits direct semiconductor characteristic with a bandgap of 0.73 e V by adopting the Heyd-Scuseria-Ernzerhof(HSE06) functional in combination with spin–orbit coupling(SOC) effect. The multi-valley feature of NdZnSbO compound augur favorably for band degeneracy, thus amplifying the power factor. Consequently, an optimal figure-of-merit(ZT) of 3.40 at 900 K is achieved for the n-type NdZnSbO compound. The present study delves deeply insights into the origins for the low thermal conductivity of NdZnSbO compound and proposes an optimization scheme to enhance overall thermoelectric performance.

关键词： Bond strength (chemical)

Universal design of three-dimensional porous graphene-iron based promotors for kinetically rationalized lithium-sulfur chemistry

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Journal of Energy chemistry 2025年第1期100卷 192-200页

作者： Hua Gao Yunfeng Zhang Menglei Wang Ruoxuan Yang Shuai Feng Xuan Cao Yaping Zhang Zhongyuan Lu Yingze Song State Key Laboratory of Environment-Friendly Energy materials School of Materials and Chemistry Southwest University of Science and Technology School of material science and Engineering Henan University of Technology College of chemistry and Chemical Engineering Taishan University

Lithium-sulfur （Li-S） batteries are widely deemed to be one of the most potential candidates for future secondary batteries because of their remarkable energy ***,notorious polysulfide shuttling and retarded sulfur reaction kinetics pose significant obstacles to the further application of Li-S *** rationally designed highly active electrocatalysts can facilitate polysulfide conversion,the universal and scalable synthesis strategies need to be ***,a universal synthetic strategy to construct a series of three-dimensional （3D） porous graphene-iron （3DGr-Fe） based electrocatalysts involving 3DGr-FeP,3DGr-Fe3C,and 3DGr-Fe3Se4is exploited for manipulating the Li-S redox *** has been observed that the implementation of a 3D porous Gr architecture leads to the well-designed conductive networks,while the uniformly dispersed iron nanoparticles introduce an abundance of active sites,fostering the lithium polysulfide conversion,thereby bolstering the overall electrochemical *** Li-S battery with the 3DGr-Fe based electrocatalyst exhibits remarkable capacity retention of 94.8%upon 100 times at 0.2 ***,the soft-packaged Li-S pouch cell based on such a 3DGr-Fe electrocatalyst delivers superior capacity of 1060.71 mA h g-1and guarantees for the continuous 30 min work of fan *** investigation gives comprehensive insights into the design,synthesis,and mechanism of 3DGr-Fe based electrocatalysts with high activity toward efficient and durable Li-S batteries.

关键词： Lithium-sulfur battery Universal synthesis 3D graphene-iron based promotor Electrocatalysis

Enantio-divergent C–H borylation with two different ligands from a single chiral source

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science China chemistry 2025年第1期 226-232页

作者： Rongrong Du Senmiao Xu State Key Laboratory for Oxo Synthesis and Selective Oxidation Lanzhou Institute of Chemical Physics Chinese Academy of Sciences College of material chemistry and Chemical Engineering Key Laboratory of Organosilicon Chemistry and Material TechnologyMinistry of Education Hangzhou Normal University University of Chinese Academy of sciences

Reported here is an iridium-catalyzed enantio-divergent C（sp3）–H borylation of α-gem-dimethyl groups of trifluoromethyl ketone-derived hydrazones to construct a series of acyclic all-carbon quaternary stereocenters with a high level of chiral induction. Two different chiral bidentate boryl ligands from a common chiral source not only can switch the enantioselectivity but also are complementary in terms of the substrate scope.

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Rational modulation of fluorophosphate cathode by anionic groups to reduce the polarization behavior for fast-charging sodium-ion batteries

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Journal of Energy chemistry 2025年第1期100卷 509-521页

作者： Xinyuan Wang Fan Zhang Xingyu Zhou Qian Wang Changyu Liu Yangyang Liu Hui Wang Xiaojie Liu Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education College of Chemistry & Materials Science Northwest University

Na3V2（PO4）2O2F （VP） is recognized as a promising cathode material for sodium-ion batteries due to its stable structural framework and high specific *** functional theory （DFT） and finite element simulations show that incorporating SO42-into VP decreases its band gap,lowers the migration energy barrier,and ensures a uniform Na+concentration gradient and stress distribution during charge and discharge ***,the average Na+diffusion coefficient of Na3V2（PO4）1.95（SO4）0.05O2F（VPS-1） is roughly double that of VP,leading to enhanced rate capability (80 C,75.5 mAh g-1) and cycling stability (111.0 mAh g-1capacity after 1000 cycles at 10 C current density) for ***-1 exhibits outstanding fast-charging capabilities,achieving an 80%state of charge in just 8.1 *** assembled VPS-1//SbSn/NPC full cell demonstrated stable cycling over 200 cycles at a high 5 C current,maintaining an average coulombic efficiency of 95.35%.

关键词： Anionic group modulation Polarization behavior Fast-charging Sodium-ion battery Fluorophosphate Cathode

A low redox potential and long life organic anode material for sodium-ion batteries

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Journal of Energy chemistry 2025年第1期100卷 557-564页

作者： Zhi Li Yang Wei Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas Bao Xiaoli Dong Yonggang Wang Department of chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative materials Institute of New Energy Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fudan University Department of chemistry Boston College School of materials science and Engineering Anhui University of Technology

Sodium-ion batteries （SIBs） with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ***,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials（>1 V）.Organic electrodes with low redox potential that can be used as anode are ***,a novel organic anode material （tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na4TDC） has been developed with low redox potential （material for SIBs.

关键词： Organic anode material Low redox potential Composite anode Sodium-ion batteries

Prussian Blue Analogue‑Templated Nanocomposites for Alkali‑Ion Batteries:Progress and Perspective

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Nano-Micro Letters 2025年第1期17卷 216-261页

作者： Jian‑En Zhou Yilin Li Xiaoming Lin Jiaye Ye Key Laboratory of Theoretical chemistry of Environment Ministry of EducationSchool of ChemistrySouth China Normal UniversityGuangzhou 510006People’s Republic of China School of chemistry and Physics Faculty of ScienceQueensland University of Technology2 George StreetBrisbaneQLD 4000Australia Centre for materials science Queensland University of Technology2 George StreetBrisbaneQLD 4000Australia

Lithium-ion batteries(LIBs)have dominated the portable electronic and electrochemical energy markets since their commercialisation,whose high cost and lithium scarcity have prompted the development of other alkali-ion batteries(AIBs)including sodium-ion batteries(SIBs)and potassium-ion batteries(PIBs).Owing to larger ion sizes of Na^(+)and K^(+)compared with Li^(+),nanocomposites with excellent crystallinity orientation and well-developed porosity show unprecedented potential for advanced lithium/sodium/potassium *** enticing open rigid framework structures,Prussian blue analogues(PBAs)remain promising self-sacrificial templates for the preparation of various nanocomposites,whose appeal originates from the well-retained porous structures and exceptional electrochemical activities after thermal *** review focuses on the recent progress of PBA-derived nanocomposites from their fabrication,lithium/sodium/potassium storage mechanism,and applications in AIBs(LIBs,SIBs,and PIBs).To distinguish various PBA derivatives,the working mechanism and applications of PBA-templated metal oxides,metal chalcogenides,metal phosphides,and other nanocomposites are systematically evaluated,facilitating the establishment of a structure–activity correlation for these *** on the fruitful achievements of PBA-derived nanocomposites,perspectives for their future development are envisioned,aiming to narrow down the gap between laboratory study and industrial reality.

关键词： Prussian blue analogues Self-sacrificial template Lithium-ion batteries Sodium-ion batteries Potassium-ion batteries

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Porous Organic Cage‑Based Quasi‑Solid‑State Electrolyte with Cavity‑Induced Anion‑Trapping Effect for Long‑Life Lithium Metal Batteries

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Nano-Micro Letters 2025年第2期17卷 376-386页

作者： Wei-Min Qin Zhongliang Li Wen‑Xia Su Jia‑Min Hu Hanqin Zou Zhixuan Wu Zhiqin Ruan Yue‑Peng Cai Kang Li Qifeng Zheng School of chemistry South China Normal UniversityGuangzhou 510006People’s Republic of China Key Laboratory of Functional Metal‑Organic Compounds of Hunan Province College of Chemistry and Material ScienceHengyang Normal UniversityHengyang 421008People’s Republic of China Guangzhou Key Laboratory of Energy Conversion and Energy Storage materials Guangzhou 510006People’s Republic of China

Porous organic cages(POCs)with permanent porosity and excellent host–guest property hold great potentials in regulating ion transport behavior,yet their feasibility as solid-state electrolytes has never been testified in a practical ***,we design and fabricate a quasi-solid-state electrolyte(QSSE)based on a POC to enable the stable operation of Li-metal batteries(LMBs).Benefiting from the ordered channels and cavity-induced anion-trapping effect of POC,the resulting POC-based QSSE exhibits a high Li+transference number of 0.67 and a high ionic conductivity of 1.25×10^(−4) S cm^(−1) with a low activation energy of 0.17 *** allow for homogeneous Li deposition and highly reversible Li plating/stripping for over 2000 *** a proof of concept,the LMB assembled with POC-based QSSE demonstrates extremely stable cycling performance with 85%capacity retention after 1000 ***,our work demonstrates the practical applicability of POC as SSEs for LMBs and could be extended to other energy-storage systems,such as Na and K batteries.

关键词： Porous organic cage Cavity-induced anion-trapping Quasi-solid-state electrolyte Homogeneous Li+flux Lithium metal battery

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STUDY ON THE POLYMERIZATION KINETICS AND STABILITY OF P(UA)/MMA MICROEMULSION

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Chinese Journal of Polymer science 2001年第1期19卷 45-51页

作者： Hong-tao Zhang Tian-bin Ren Zhao-hui Yin faculty of chemistry and material science Hubei University Wuhan 430062 China Faculty of Chemistry and Material Science Hubei University Wuhan 430062 China Faculty of Chemistry and Material Science Hubei University Wuhan 430062 China

Urethane acrylate anionomer (APUA) as a kind of new type polymerizable emulsifier was synthesized using 2,4-toluene diisocyanate (TDI), polypropylene glycol (PPG), 2-hydroxyethyl methacrylate (HEMA) and dimethylolpropionic acid (DMPA). The critical micelle concentration (CMC) of APUA was measured by the methods of conductance and surface tension. The comparative studies between polymerizable emulsifier AUPA and conventional emulsifier sodium dodecyl sulfate (SDS) were carried out in the emulsion polymerization of methyl methacrylate (MMA). Polymerization kinetics, stability, size and morphology of the latex particles were investigated. It was found that in APUA both water soluble initiator potassium persulfate (KPS) and oil soluble initiator 2,2'-azobisisobutyronitrile (AlBN) can start the reaction of MMA, and the polymerization rate and yield were very high. On using AlBN as an initiator, the conversion-time behavior of MMA with APUA as emulsifier was different to that of SDS as emulsifier, signifying a different nucleation mechanism of the polymer latex particle. The average size of the two kinds of particles is about 50 nm. The particle size decreases with increasing emulsifier concentration. On using KPS as the initiator, APUA as emulsifier, cross-linking hydrogel of PMMA would be formed, but SDS was used as emulsifier and the hydrogel of PMMA was not present.

关键词： polymerizable emulsifiers urethane acrylate polymerization kinetics stability nucleation mechanism

Enhanced post-combustion CO2 capture and direct air capture by plasma surface functionalization of graphene adsorbent

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Journal of Energy chemistry 2025年第1期100卷 653-664页

作者： Rahul Navik Eryu Wang Xiao Ding Huang Yunyi Yiyu Liu Jia Li Guangdong-Hong Kong Joint Laboratory for Carbon Neutrality Jiangmen Laboratory of Carbon and Science and Technology Guangzhou HKUST Fok Ying Tung Research Institute The Hong Kong University of science and Technology (Guangzhou) Carbon Neutrality and Climate Change Thrust Society Hub The Hong Kong University of Science and Technology (Guangzhou) Stoddart Institute of Molecular science Department of Chemistry Zhejiang University

Graphene has enormous potential to capture CO2due to its unique properties and ***,graphene-based adsorbents have drawbacks of lower CO2adsorption capacity and poor *** work demonstrates a one-step rapid and sustainable N2/H2plasma treatment process to prepare graphene-based sorbent material with enhanced CO2adsorption *** treatment directly enriches amine species,increases surface area,and improves textural *** CO2adsorption capacity increases from 1.6 to 3.3 mmol/g for capturing flue gas,and from 0.14 to 1.3 mmol/g for direct air capture （DAC）.Importantly,the electrothermal property of the plasma-modified aerogels has been significantly improved,resulting in faster heating rates and significantly reducing energy consumption compared to conventional external heating for regeneration of *** aerogels display improved selectivity of 42 and 87 after plasma modification for 5 and 10 min,*** plasma-treated aerogels display minimal loss between 17%and 19% in capacity after 40 adsorption/desorption cycles,rendering excellent *** N2/H2plasma treatment of adsorbent materials would lower energy expenses and prevent negative effects on the global economy caused by climate change.

关键词： Carbon neutrality CO 2 capture Climate change Plasma treatment Graphene aerogel