Dalton Transactions最新文献_第2页

Modulating the synergistic role of device engineering in advancing lead-free perovskite solar cells. 调节器件工程在推进无铅钙钛矿太阳能电池中的协同作用。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt01869f

Eman Zafar, Hamza Ali, Muhammad Abdullah Shah, Muhammad Mubeen Mudassar, Hafiz Muhammad Shrafat, Muhammad Umar Salman, Shahid M Ramay, Muhammad Asim, Shahid Atiq

{"title":"Modulating the synergistic role of device engineering in advancing lead-free perovskite solar cells.","authors":"Eman Zafar, Hamza Ali, Muhammad Abdullah Shah, Muhammad Mubeen Mudassar, Hafiz Muhammad Shrafat, Muhammad Umar Salman, Shahid M Ramay, Muhammad Asim, Shahid Atiq","doi":"10.1039/d6dt01869f","DOIUrl":"10.1039/d6dt01869f","url":null,"abstract":"In this study, a one-dimensional (1D) numerical simulation framework based on COMSOL Multiphysics was employed to investigate and optimize the structural design of a lead-free PSC. To optimize the device performance, the thickness of the ETL, absorber layer, and HTL was systematically varied, and its influence on the PV characteristics was investigated under standard operating conditions. Furthermore, the effects of operating temperature, donor concentration, and acceptor concentration on the electrical and PV behavior of the PSC were comprehensively examined. The simulation results demonstrated that the device performance was strongly influenced by both structural and material parameters. The highest PCE of approximately 19.565%, together with a Pmax value of 195.650 W m-2 and a Jsc value of 29.39 mA cm-2, was achieved at an operating temperature of 285 K when the device temperature was varied between 285 K and 325 K. In addition, the maximum FF of 88.343% and a Voc value of 1.012 V were obtained for a 50 nm-thick CsSnI3 absorber layer. These findings highlight the critical role of optimizing layer thicknesses and operating conditions in augmenting the PV performance of lead-free PSCs. Overall, the present simulation offers valuable insights into the design and optimization of environmentally benign, low-cost, and lead-free PSCs. The optimized Mg-ZnO/CsSnI3/GO device architecture demonstrates considerable potential for achieving high PV performance while addressing the toxicity concerns associated with lead-based perovskite materials.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" ","pages":"14507-14520"},"PeriodicalIF":3.3,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101033","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}

引用次数: 0

Accelerating electron transfer of NiFe-LDH via Cr-triggered electronic modulation toward a robust OER. 通过cr触发的电子调制加速NiFe-LDH的电子转移。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt02110g

Duanduan Liu, Qinhua Pan, Zhongli Wu, Shuo Gao, Zhaojia He, Jiayi Wan, Changyun Chen, Zhiliang Jin, Shicheng Yan

{"title":"Accelerating electron transfer of NiFe-LDH via Cr-triggered electronic modulation toward a robust OER.","authors":"Duanduan Liu, Qinhua Pan, Zhongli Wu, Shuo Gao, Zhaojia He, Jiayi Wan, Changyun Chen, Zhiliang Jin, Shicheng Yan","doi":"10.1039/d6dt02110g","DOIUrl":"10.1039/d6dt02110g","url":null,"abstract":"The oxygen evolution reaction (OER) is a critical half-reaction in electrochemical energy conversion technology; however, its slow kinetic process limits energy conversion efficiency. Nickel iron layered double hydroxides (NiFe-LDHs) are promising OER electrocatalysts, which face challenges such as insufficient active centers and poor electron transfer ability. In this study, we report successful in situ doping of Cr ions on the surface of NiFe-LDH using a simple one-step hydrothermal method. The addition of Cr induced synergistic lattice and electronic effects, increased the active surface area and exposed more active sites, leading to excellent OER performance with a low overpotential of 219 mV at a current density of 100 mA cm-2, a Tafel slope of 58.16 mV dec-1, and long-term stability for 500 h in 1 M KOH. Cr3+ doping could adjust the coordination of Ni, Fe and O, optimize the adsorption of intermediates, accelerate electron transfer and enhance OER kinetics. This work provides a new idea for the regulation of the activity of NiFe-LDHs by heterovalent ion doping and offers a reference for low-cost and high-efficiency OER catalysts.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" ","pages":"14563-14572"},"PeriodicalIF":3.3,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101043","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}

引用次数: 0

Switching of magnetic and polarization characteristics in response to intramolecular ligand-metal electron transfer in dinuclear [FeCo] compounds. 双核[FeCo]化合物中响应分子内配金属电子转移的磁性和极化特性的切换。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt01478j

Serghei Ostrovsky, Sophia Klokishner

{"title":"Switching of magnetic and polarization characteristics in response to intramolecular ligand-metal electron transfer in dinuclear [FeCo] compounds.","authors":"Serghei Ostrovsky, Sophia Klokishner","doi":"10.1039/d6dt01478j","DOIUrl":"10.1039/d6dt01478j","url":null,"abstract":"A theoretical model has been developed to describe the spin transformation in the [(Fe(RR-cth))(Co(SS-cth))(μ-dhbq)](AsF6)3 compound, accompanied by a change in macroscopic polarization caused by electron density redistribution due to reversible intramolecular electron transfer between the μ-dhbq ligand and Fe ion. In this model, the states of a single complex arising from its three configurations are accounted: low-spin-Fe3+-dhbq3--low-spin-Co3+, high-spin-Fe3+-dhbq3--low-spin-Co3+ and high-spin-Fe2+-dhbq2--low-spin-Co3+. Due to the molecular structure of the compound demonstrating this transformation, the interaction between the molecular modes forming the spectrum of a single complex and the crystalline modes assuring cooperativity in the system is assumed to be responsible for the spin transformation. This model also includes the dipole-dipole interaction between complexes in the whole crystal responsible for electron density redistribution caused by electron transfer. The problem of interacting complexes is solved in the mean field approximation. On the basis of the developed model, a comprehensive explanation of the magnetic and polarization characteristics of the [(Fe(RR-cth))(Co(SS-cth))(μ-dhbq)](AsF6)3 compound is given. The inclusion of the intermediate excited configuration high-spin Fe3+-dhbq3--low-spin-Co3+, along with the ground and final configurations of the FeCo dimeric complex in the model, allows for the explanation of the unusual increase in the macroscopic polarization observed after the low-spin → high-spin transition in the iron ion is completed.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" ","pages":"14384-14393"},"PeriodicalIF":3.3,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101052","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}

引用次数: 0

Archaeoglobus fulgidus CbiX^S is a promiscuous chelatase with a broad substrate scope. fulgidus Archaeoglobus chixs是一种杂交螯合酶，具有广泛的底物范围。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt01532h

Bruce S Lickey, Matthew D Liptak

{"title":"Archaeoglobus fulgidus CbiXS is a promiscuous chelatase with a broad substrate scope.","authors":"Bruce S Lickey, Matthew D Liptak","doi":"10.1039/d6dt01532h","DOIUrl":"10.1039/d6dt01532h","url":null,"abstract":"Organisms biosynthesize square planar metal tetrapyrrole cofactors containing Mg, Fe, Co, and Ni using chelatase enzymes, which selectively insert the correct metal into a specific organic ligand. Archaeoglobus fulgidus CbiXS has been proposed to be an \"ancestral\" chelatase enzyme; in this work we have evaluated its substrate scope to ascertain whether this enzyme is a promising starting point for synthetic chelatase design. Size-exclusion chromatography revealed that CbiXS is a tetramer in solution regardless of the metalation state of the enzyme, in contrast to the dimeric structure of the nickel chelatase CfbA. Reaction conditions that minimize enzyme-free metal insertion into tetrapyrroles were determined, which revealed that many of the in vitro activity assays reported in the literature for chelatase enzymes may be plagued by non-enzymatic metal insertion. Under these conditions that minimize uncatalyzed metal insertion, CbiXS was observed to catalyze metal insertion for six different combinations of metal and tetrapyrrole. Based upon the turnover numbers of these reactions, CbiXS is most effective at catalyzing metal insertion for reactants similar to its native substrates: cobalt and sirohydrochlorin. Kinetic analysis for reactions with varying substrate concentrations revealed that CbiXS may be substrate-inhibited for non-native substrates. In addition, the kinetic data identifies metal-ligand bond formation as the rate-limiting step of the enzyme. Due to its broad substrate scope, CbiXS is an encouraging starting point for synthetic chelatase design that could yield non-natural metal tetrapyrroles for use in the biotechnology sector.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" ","pages":"14614-14624"},"PeriodicalIF":3.3,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101105","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}

引用次数: 0

Mechanism of the dehydrogenation of Mg(BH₄)₂·THF_0.25 to Mg(B₁₀H₁₀): role of the THF solvate. Mg(BH4)2·THF0.25脱氢生成Mg（B10H10）的机理：THF溶剂的作用

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt02098d

McKinley A Prager, Sunil Shrestha, Phuong Q H Nyugen, Natalie McNurlin, Stephen Kim, Craig M Jensen

{"title":"Mechanism of the dehydrogenation of Mg(BH4)2·THF0.25 to Mg(B10H10): role of the THF solvate.","authors":"McKinley A Prager, Sunil Shrestha, Phuong Q H Nyugen, Natalie McNurlin, Stephen Kim, Craig M Jensen","doi":"10.1039/d6dt02098d","DOIUrl":"10.1039/d6dt02098d","url":null,"abstract":"Dehydrogenation of Mg(BH4)2·THFx (1·THF) at 180 °C has been previously found to produce primarily a mixture of Mg(B3H8)2 (2) and Mg(B10H10) (3). It has now been found that dehydrogenation under a H2 back pressure of 20 bar suppresses the formation of 2 and results in very high (>95%) selectivity for 3. The production of 3 is not inhibited by hydrogen pressure. This demonstrates that the reaction pathway leading to its formation does not involve reversible, rate limiting H2 elimination and is divergent from the pathway leading to 2. Unlike the pathway leading to the formation of 2, the dehydrogenation of 1·THF to 3 is irreversible under moderate conditions. Concurrent with the dehydrogenation reaction, THF is slowly converted to Mg(OBun)2, curtailing the production 3. However, the dehydrogenation process is revived by addition of a fresh aloquate of THF to the reaction mixtures. It is hypothesized that THF enables the production of 3 by stabilizing the key intermediate, [B2H5]- and by the low melting point (<100 °C) of 1·THF which allows long-range diffusion of borane anions at much lower energies than those required for their transport in the solid-state.","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":" ","pages":"14521-14525"},"PeriodicalIF":3.3,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149101060","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}

引用次数: 0

Concentration-driven faceting of MgO polyhedra boosts glucose isomerization in water. 浓度驱动的氧化镁多面体面化促进了葡萄糖在水中的异构化。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt02360f

Kaiyue Cheng, Lin Gan, Meiqi Zheng, Wenying Shi, Xianggui Kong, Mingfei Shao

引用次数: 0

Topochemical synthesis of ternary metal sulfides including new LaAgS₂. 含新LaAgS2的三元金属硫化物的拓扑化学合成。

IF 3.3 3区化学

Dalton Transactions Pub Date : 2026-10-20 DOI: 10.1039/d6dt02059c

Glen R Hebberd, Toby J Blundell, Leon Bowen, Stewart J Clark, Emma E McCabe