Dalton Transactions最新文献

{"title":"Combination of 5-Amino-4-nitro-1,2-dihydro-3H-pyrazol-3-one and Azine Frameworks for Insensitive Heat-resistant Energetic Materials","authors":"Xiue Jiang, Ruihui Wang, Mingren Fan, Siwei Song, Yi Wang, Qinghua Zhang","doi":"10.1039/d5dt00488h","DOIUrl":"https://doi.org/10.1039/d5dt00488h","url":null,"abstract":"The 5-nitro-1,2,4-triazol-3-one (NTO) is an important insensitive and high energy aromatic ketone compound in energetic materials. But its relatively low thermostability (Td: 236.0 °C) limits the application in heat-resistant energetic materials. In this paper, we utilized a NTO-analogue (5-amino-4-nitro-1,2-dihydro-3H-pyrazol-3-one, ANPO) to prepare a series of new heat-resistant energetic compounds NPX-10~NPX-14 and their thermal decomposition temperatures are ranged from 311 °C to 386 °C, around 75-150 °C higher than that of NTO. At the same time, these five new heat-resistant energetic compounds exhibit low impact sensitivity (IS > 50 J) and friction sensitivity (FS > 360 N) like NTO, demonstrating the potential as insensitive heat-resistant energetic materials. In addition, the effects of the structure on the sensitivity and thermal stability are studied using the quantum chemical methods. This work is anticipated to prompt more research on energetic pyrazolone in the molecular design and offers guidance for the development of new heat-resistant energetic materials.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"29 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stabilization of lead-free bulk CsSnI3 perovskite thermoelectrics via incorporating of TiS3 nanoribbon clusters","authors":"Alexandra Ivanova, Lev Luchnikov, Dmitry S. Muratov, Margarita Golikova, Danila Saranin, Aleksandra Khanina, Pavel Gostishchev, Vladimir V Khovaylo","doi":"10.1039/d5dt00326a","DOIUrl":"https://doi.org/10.1039/d5dt00326a","url":null,"abstract":"The intense research for efficient low-temperature thermoelectric materials motivates the exploration of innovative compounds and composite systems. This study examines the effects of integrating low-dimensional titanium trisulfide (TiS<small>₃</small>) into bulk tin-based halide perovskites (CsSnI<small>₃</small>) for use in thermoelectric applications. The incorporation of small amounts of two-dimensional titanium trisulfide (TiS<small>₃</small>) into CsSnI<small>₃</small> not only significantly enhanced the structural stability of the composite material and suppressed oxidation processes but also ensured that its initial electri-cal properties, including conductivity and the Seebeck coefficient, remained stable for at least 24 hours – unlike the pristine CsSnI<small>₃</small> sample. These findings emphasize the potential of low-dimensional TiS<small>₃</small> as an effective additive for stabilizing the thermoelectric performance of CsSnI<small>₃</small>-based materials over time.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"1 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the Stable Structures of Yttrium Oxide Clusters: Yn Clusters as Promising Candidates for O₂ Dissociation","authors":"Varun Vinayak Deshpande, Debashis Bandyopadhyay, Vaibhav Chauhan, Gayatri Kumari, Soumen Bhattacharyya","doi":"10.1039/d5dt00357a","DOIUrl":"https://doi.org/10.1039/d5dt00357a","url":null,"abstract":"The study presents threshold photoionization (PI) spectra for a series of yttrium oxide clusters (Y<small>_n</small>O<small>_m</small>, m = 2–8, n = 2–4) in the photon energy range of 192 to 300 nm (6.46 to 4.13 eV). Density Functional Theory (DFT) is employed to explore stable structures of these clusters. For Y<small>_n</small>O<small>₂</small> clusters, experimental PI spectra are compared with calculated spectra for the lowest-energy and near-lowest-energy structural isomers. Stable structures contributing to the experimental PI spectra are identified. Experimentally corrected adiabatic ionization energies for Y<small>_m</small>O<small>₂</small> clusters are determined. A newly identified lowest-energy structure for Y₂O₂ differs from previous literature, while larger clusters show better agreement, primarily varying in oxygen binding sites. Molecular oxygen-absorbed configurations of yttrium oxide clusters are generally unstable or energetically unfavorable, with O<small>₂</small> activation occurring via charge transfer from yttrium to oxygen. Climbing Image Nudged Elastic Band (CI-NEB) calculations indicate that Y<small>_n</small>O₂ forms in the ground state when an O₂ molecule is absorbed onto low- or under-coordinated sites—such as corners or edges—of Y<small>_n</small> clusters. This process involves the dissociation of the O-O bond, followed by the adsorption of individual O atoms at different sites on the Y<small>_n</small> clusters. Analysis of the total density of states (TDOS) and partial density of states (PDOS) reveals an increased orbital density near the Fermi level, indicating a strong reaction affinity between Y and O atoms.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"67 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An iron and lanthanide heterobimetallic coordination polymer derived electrocatalyst showing Enhanced activity and stability for oxygen reduction reaction","authors":"Xin Liu, Pengpeng Guo, Kun-Zu Yang, Yong-Zhi Su, Chao Xu, Jin-Gang Liu","doi":"10.1039/d5dt00376h","DOIUrl":"https://doi.org/10.1039/d5dt00376h","url":null,"abstract":"It is desirable to develop noble-metal-free electrocatalysts with both excellent activity and stability for the oxygen reduction reaction (ORR) in clean energy conversion devices. Herein, we report an Fe, La co-doped FeLaNC electrocatalyst obtained by pyrolyzing a heterobimetallic coordination polymer [La2L3(CH3OH)4]∞ loaded on carbonized ZIF-8, which was synthesized from 1,1'-ferrocenedicarboxylic acid (H2L1) and lanthanide salt. The FeLaNC catalyst exhibited higher ORR activity with a half-wave potential (E1/2) of 0.874 V (vs. RHE) than the control catalyst FeNC (E1/2 = 0.864 V) without La dopant as well as commercial 20 wt% Pt/C (E1/2 = 0.862 V) in 0.1 M KOH solution, and FeLaNC displayed excellent stability with negligible half-wave potential decay after 15,000 potential cycles. When FeLaNC was applied as cathodic electrocatalyst in Zn-air batteries (ZABs), the open circuit voltage (OCV) and maximum power density (Pmax) of the FeLaNC-based ZABs achieved 1.46 V and 130 mW cm-2 , respectively, which were significantly higher than those of Pt/C (OCP = 1.41 V and Pmax = 120 mW cm-2). The introducing of La3+ into Fe-N-C catalysts not only promoted ORR activity by regulating the electron density of Fe-Nx sites but also enhanced the stability by eliminating the harmful radicals, which afforded an effective approach to prepare high-performance and stable electrocatalysts to be applied in energy conversion devices.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"57 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective Synthesis of a Heterotetranuclear Complex from a Macrocyclic Ligand with Multiple Identical Chelating Units","authors":"Kota Seki, Takashi Nakamura","doi":"10.1039/d5dt00623f","DOIUrl":"https://doi.org/10.1039/d5dt00623f","url":null,"abstract":"Selective complexation of specific units in homooligomers is usually challenging due to their similar reactivity. We now report a heteronuclear complex using a macrocyclic ligand with four identical <em>ONO</em> chelating units, which was synthesized by selective coordination to molybdenum at two diagonal units, followed by palladium at the remaining units.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"183 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical sensing properties of cobalt-based coordination polymers for trace L-tryptophan in milk","authors":"Yichen Liu, Zhongqin Zhao, Rui Xin, Duqingcuo Li, Xiuyan Dong, Aparna Kushwaha, Mohammad Khalid Parvez, Mohammed S. Al-Dosari, Abhinav Kumar, Yong Huang","doi":"10.1039/d5dt00116a","DOIUrl":"https://doi.org/10.1039/d5dt00116a","url":null,"abstract":"Two Co(<small>II</small>)-based coordination polymers (CPs), {[Co<small>₃</small>(L)<small>₂</small>(H<small>₂</small>O)<small>₈</small>]·6H<small>₂</small>O}<small>_<em>n</em></small> (<strong>1</strong>) and [Co(L)(H<small>₂</small>O)(4,4′-dipy)<small>_0.5</small>]<small>_<em>n</em></small> (<strong>2</strong>) (H<small>₃</small>L = 2-(4-carboxyphenyl)-1<em>H</em>-imidazole-4,5-dicarboxylic acid and 4,4′-dipy = 4,4′-bipyridine), were synthesized <em>via</em> a hydrothermal method and characterized using single crystal X-ray diffraction (SC-XRD), powder X-ray diffraction (PXRD), and electrochemical methods. We obtained sensors <strong>1</strong>@GCE and <strong>2</strong>@GCE by modifying a glassy carbon electrode (GCE), and their electrochemical sensing behavior for <small>L</small>-tryptophan (<small>L</small>-Try) was investigated. The linear range for <small>L</small>-Try sensing was 1–10 μmol, and the limit of detection (LOD) was 0.039 μmol and 0.4 μmol, for <strong>1</strong> and <strong>2</strong>, respectively. It was verified by theoretical calculation that their superior electrochemical sensing performance for <small>L</small>-Try was due to the influence of the structure of the CPs. The CP with more active sites and larger void area could interact with <small>L</small>-Try better, and thus, <strong>1</strong> exhibited an excellent sensing effect. In addition, as <strong>1</strong> and <strong>2</strong> successfully detected <small>L</small>-Try in the analysis of milk samples, these materials are expected to serve as high-performance electrochemical sensors for the detection of <small>L</small>-Try.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"21 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lanthanide-dependent photoluminescence and thin film fabrication of host CaWO4 micro-materials for potential indoor plant growth applications","authors":"Vanesa Ponce, Rik Van Deun, Liliana Patricia Fernandez, Griselda Narda, Carlos Alberto López, Germán Ernesto Gomez","doi":"10.1039/d5dt00366k","DOIUrl":"https://doi.org/10.1039/d5dt00366k","url":null,"abstract":"A set of scheelite (CaWO4, CWO) doped samples with formula Ca1-2xLnxNaxWO4 (x = 0 and 0.1; Ln = Eu, Tb and Gd) (Eu@CWO, Tb@CWO and Gd@CWO) and doped phases with combinations LnxLn’y= Eu0.05Tb0.05, Eu0.05Gd0.05, Tb0.05Gd0.05 (Eu,Tb@CWO, Eu,Gd@CWO and Tb,Gd@CWO) and Eu0.033Tb0.033Gd0.033 (Eu,Tb,Gd@CWO) were prepared by a modified four-steps sol-gel method followed by calcination at mild temperature. The solids were characterized by X-ray powder diffraction (XRPD) and scanning-electron microscopy (SEM). An in-depth analysis of the structure and the impact of the synthesis approach on crystallite shape and size was carried out using Rietveld refinements. Besides, the solid-state photoluminescence was studied in terms of excitation, emission 4f-4f* transitions, lifetimes (obs), radiative and non-radiative constants (kr and knrad), energy transfer migration analysis and europium-quantum yields. Finally, the Eu-containing CWO samples were selected as a potential emitter device constructed by spin-coating technique giving rise a homogeneous coatings onto squared glass substrates. These results are promising for the desing and construction of devices based on tungstate micro-sized materials with emission properties and potential applications in plant cultivation LEDs, sensing, photocatalysis and solar cells.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"2 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge optimization induces reconstruction via compounding Ni(OH)2 and CoP: a novel route to construct electrocatalysts for overall water-splitting","authors":"Hao Yin, Bingxian Wu, Xueyang Leng, Hong Gao, Jing Yao","doi":"10.1039/d5dt00056d","DOIUrl":"https://doi.org/10.1039/d5dt00056d","url":null,"abstract":"Electrolytic water-splitting has the advantages of high efficiency, environmental friendliness, and sustainability. It is becoming a leading approach for producing hydrogen. In order to improve the efficiency of water-splitting, a bifunctional electrocatalyst with high performance is needed. Herein, we present a novel approach to construct a bifunctional electrocatalyst for overall water-splitting by compounding Ni(OH)<small>₂</small> and CoP. This combination induced charge optimization, thereby leading to surface reconstruction. The nanocomposite displayed outstanding catalytic performance, benefiting from its more reactive surface area, improved conductivity and enhanced electrocatalytic activity. The resulting Ni(OH)<small>₂</small>/CoP electrocatalyst exhibited excellent catalytic performance, with low overpotentials of 266 mV at 50 mA cm<small>⁻²</small> for the OER and 71 mV at −10 mA cm<small>⁻²</small> for the HER, and required only 1.54 V to reach 10 mA cm<small>⁻²</small> in an overall water-splitting device, overtaking most of the recently reported Co- and Ni-based catalysts. This innovative strategy offers new directions for the design of efficient electrocatalysts.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"35 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143713426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Divergent Reduction Chemistry of NHC-Aluminium(III) Hydrides","authors":"Fáinché Murphy, Alan Kennedy, Catherine Ellen Weetman","doi":"10.1039/d5dt00379b","DOIUrl":"https://doi.org/10.1039/d5dt00379b","url":null,"abstract":"Understanding and controlling facile reduction chemsitry is a key challenge in molecular main group chemistry. Herein, we report the divergent reduction chemistry of aluminium(III) hydrides supported by N-heterocyclic carbenes (NHCs). Choice of reducing agent and NHC ligand are key, with Al(II) dialanes, Al(II) cations, asymmetric Al(II) dialanes and ligand exchange reactions all identitifed via NMR and single crystal X-ray diffraction.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"13 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143703331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Visible light compatible infrared stealth capability based on phase change materials","authors":"Zhou Ai, Huafeng Zhang, Shubo Cheng, Zao Yi, Qianju Song","doi":"10.1039/d5dt00311c","DOIUrl":"https://doi.org/10.1039/d5dt00311c","url":null,"abstract":"This paper utilizes thermochromic phase change materials VO2 and GST to design micro-nano structures with temperature-tunable thermal emission characteristics, further controlling their stealth effects in both visible light and infrared backgrounds. Initially, an infrared stealth structure based on GST is proposed. By exploring its crystalline (aGST) and amorphous (cGST) states, the optimal thickness of GST is determined to be 250 nm. The structures corresponding to aGST and cGST exhibit emissions of 0.24 and 0.24 respectively at the atmospheric window of 3-5 μm, and 0.03 and 0.15 at 8-14 μm. These low emission capabilities aid in achieving infrared stealth. In the non-atmospheric window of 5-8 μm, the emissions are 0.06 and 0.76, which can help reduce heat loss at low temperatures and radiate energy at high temperatures, thus optimizing the stealth effect. Subsequently, a ZnS layer is added on top to regulate structural color. By scanning the thickness of ZnS under different states of GST, we investigate the chromaticity coordinates of the structure in amorphous, crystalline, and mixed states with varying crystal proportions. From the perspective of infrared emissivity, the feasibility of visible light stealth is studied. A ZnS layer thickness of 150 nm is selected as the optimal parameter, determining the infrared emissivity for both states. The structures corresponding to aGST and cGST exhibit emissions of 0.17 and 0.22 at the atmospheric window of 3-5 μm, and 0.03 and 0.20 at 8-14 μm. The low emission capabilities help achieve infrared stealth, while the emissions within the non-atmospheric window of 5-8 μm are 0.10 and 0.77. Resonance absorption reasons are explained by calculating normalized electric field and energy dissipation intensity. Finally, a VO2 layer is added. Due to the reversible nature of the VO2 phase change, two phase change materials at different temperatures result in four states. The thickness of the VO2 layer is varied to explore the infrared emissivity under different states. This paper primarily focuses on designing dynamically tunable micro-nano structures by combining phase change materials, achieving precise control over reflection and emission characteristics in both visible light and infrared bands, thus providing more possibilities for stealth technology.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":"4 1","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143702899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}