Pub Date : 2026-01-16DOI: 10.1016/j.cplett.2026.142655
Naoya Osato, Akihiro Yamaguchi, Noriyoshi Arai
Polymer self-assembly is inherently multiscale: coarse-grained (CG) simulations capture mesoscale organization, whereas all-atom (AA) molecular dynamics resolves local interactions. We present ANY-RM, a fast and straightforward reverse-mapping method that reconstructs AA star-polymer structures from a dissipative particle dynamics configuration by converting bead coordinates into a concentration-distribution field and placing atoms to satisfy local composition constraints. The AA models retain CG phase separation while restoring atomistic detail. Static structure agrees across scales. Our method enables the investigation of both large-scale organization and detailed molecular interactions, offering a comprehensive understanding of polymer self-assembly across multiple scales.
{"title":"General reverse mapping of phase-separating polymers — Bridge from DPD to atomistic MD for star-polymer assemblies","authors":"Naoya Osato, Akihiro Yamaguchi, Noriyoshi Arai","doi":"10.1016/j.cplett.2026.142655","DOIUrl":"10.1016/j.cplett.2026.142655","url":null,"abstract":"<div><div>Polymer self-assembly is inherently multiscale: coarse-grained (CG) simulations capture mesoscale organization, whereas all-atom (AA) molecular dynamics resolves local interactions. We present ANY-RM, a fast and straightforward reverse-mapping method that reconstructs AA star-polymer structures from a dissipative particle dynamics configuration by converting bead coordinates into a concentration-distribution field and placing atoms to satisfy local composition constraints. The AA models retain CG phase separation while restoring atomistic detail. Static structure agrees across scales. Our method enables the investigation of both large-scale organization and detailed molecular interactions, offering a comprehensive understanding of polymer self-assembly across multiple scales.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142655"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025324","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}
Pub Date : 2026-01-16DOI: 10.1016/j.cplett.2026.142656
Trong-Nghia Nguyen , Pham Van Tien , Hue Minh Thi Nguyen
A theoretical investigation of the CH + C2H5OH reaction has been conducted to elucidate detailed mechanisms and to evaluate its temperature- and pressure-dependent kinetics. The potential energy surface was explored using high-level CCSD(T)/CBS extrapolations [//BHandHLYP/cc-pVQZ, //M06-2X/cc-pVQZ], composite methods (CBS-QB3, G4), and low-cost CCSD(T)//DFT approaches. All reaction channels involving CH insertion into the OH, CH, and CC bonds proceed via submerged or nearly barrierless transition states, yielding highly exothermic intermediates. The major products are CH3CH2 + CH2O, CH2CHCH3 + OH, and CH2CHOH + CH3. The CCSD(T)/CBS results are in good agreement with available experimental data and serve as benchmarks for assessing the trade-off between computational cost and accuracy. RRKM/master equation calculations indicate that direct decomposition dominates over collisional stabilization. These findings provide mechanistic insight into CH-ethanol reactivity and establish a framework for modeling reactions of larger alcohols.
{"title":"Theoretical elucidation of C2H5OH and CH interaction: insights into reaction mechanisms and kinetics","authors":"Trong-Nghia Nguyen , Pham Van Tien , Hue Minh Thi Nguyen","doi":"10.1016/j.cplett.2026.142656","DOIUrl":"10.1016/j.cplett.2026.142656","url":null,"abstract":"<div><div>A theoretical investigation of the CH + C<sub>2</sub>H<sub>5</sub>OH reaction has been conducted to elucidate detailed mechanisms and to evaluate its temperature- and pressure-dependent kinetics. The potential energy surface was explored using high-level CCSD(T)/CBS extrapolations [//BHandHLYP/cc-pVQZ, //M06-2X/cc-pVQZ], composite methods (CBS-QB3, G4), and low-cost CCSD(T)//DFT approaches. All reaction channels involving CH insertion into the O<img>H, C<img>H, and C<img>C bonds proceed via submerged or nearly barrierless transition states, yielding highly exothermic intermediates. The major products are CH<sub>3</sub>CH<sub>2</sub> + CH<sub>2</sub>O, CH<sub>2</sub>CHCH<sub>3</sub> + OH, and CH<sub>2</sub>CHOH + CH<sub>3</sub>. The CCSD(T)/CBS results are in good agreement with available experimental data and serve as benchmarks for assessing the trade-off between computational cost and accuracy. RRKM/master equation calculations indicate that direct decomposition dominates over collisional stabilization. These findings provide mechanistic insight into CH-ethanol reactivity and establish a framework for modeling reactions of larger alcohols.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142656"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025433","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}
We study the superconducting diode effect in 2D MnTe, where a weak out-of-plane electric field drives an antiferromagnet-to-altermagnet transition. Ab initio bands are mapped to a Bogoliubov-de Gennes model via a crystallographic D4h-symmetric d-wave altermagnetic splitting tam (cos kx− cos ky), combined with Zeeman coupling and Fulde–Ferrell pairing. From the free energy and current I(Q) = ∂E/∂Q we show that, for , increasing field shifts the optimal from about 0.05 to 0.75 and reverses the diode polarity, with η(B) evolving from −100% to +7.9%. This mechanism makes MnTe altermagnets zero-moment, symmetry-tunable platforms for nonreciprocal superconductivity.
{"title":"Electrically switchable superconducting diode effect in a two-dimensional Altermagnet","authors":"Yu Wang, Zhengxin Yan, Jinghua Zhao, Chen Qi, Zhaoqi Wang, Kezhao Xiong","doi":"10.1016/j.cplett.2026.142653","DOIUrl":"10.1016/j.cplett.2026.142653","url":null,"abstract":"<div><div>We study the superconducting diode effect in 2D MnTe, where a weak out-of-plane electric field drives an antiferromagnet-to-altermagnet transition. Ab initio bands are mapped to a Bogoliubov-de Gennes model via a crystallographic D<sub>4h</sub>-symmetric d-wave altermagnetic splitting <em>t</em><sub><em>am</em></sub> (cos <em>k</em><sub><em>x</em></sub> <em>− cos k</em><sub><em>y</em></sub>), combined with Zeeman coupling and Fulde–Ferrell pairing. From the free energy <span><math><mi>E</mi><mfenced><mi>Q</mi></mfenced></math></span>and current I(Q) = ∂E/∂Q we show that, for <span><math><msub><mi>t</mi><mi>am</mi></msub><mo>=</mo><mn>0.03379</mn></math></span>, increasing field shifts the optimal <span><math><msup><mi>Q</mi><mo>∗</mo></msup></math></span>from about 0.05 to 0.75 and reverses the diode polarity, with η(B) evolving from −100% to +7.9%. This mechanism makes MnTe altermagnets zero-moment, symmetry-tunable platforms for nonreciprocal superconductivity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142653"},"PeriodicalIF":3.1,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976255","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}
Pub Date : 2026-01-13DOI: 10.1016/j.cplett.2026.142652
Sunil Nath , Himanshu Chandola
Understanding how molecular motors transduce energy is central to all living systems and is a fundamentally important area in biology and physical chemistry. However, the complex problems in unraveling their working mechanism have proved extremely challenging, given their molecular size (nm, with molecular mass up to a million daltons), timescale (fs to ms), and changes in multiple interactions and dynamics during their mechanochemical cycle. For systems that have a solid-state physical nature, i.e. where the machines are mechanical, it is suggested that engineering-based computational approaches afford simplification that make them amenable to physical analysis. In this spirit, Engineering Molecular Dynamics (EMD) simulations were performed on bovine mitochondrial F1 – ATPase, nature's smallest rotary motor. The bottom residues of the γ subunit interacting with the polar loop of the c subunits of FO were rotated counterclockwise as well as clockwise. The simulations verify previous proposals that the γ subunit of ATP synthase behaves in a torsional manner, and hence the top of γ does not move smoothly but rather rotates differentially with respect to the bottom. The torsional strain patterns in the central γ-shaft/rotor on counterclockwise rotation when viewed from F1 are visualized as a function of angle and time. Upon clockwise rotation of the bottom of the γ subunit when viewed from the F1 side, uncoiling of the left-handed coiled coil of γ was observed, indicating that ATP synthesis cannot occur when γ is rotated in the clockwise sense. The results have implications for molecular mechanisms of ATP synthesis. The work also offers a coarse-grained approach for simulation of mechanochemical processes that achieves a reduction in the degrees of freedom by focusing on the dynamical mechanical response and behavior of the biological system. Some potential applications in nanotechnology-based design of intrinsically nonequilibrium protein mechanochemical devices are discussed.
{"title":"EMD simulations for visualization of torsional strain dynamics in the γ subunit of ATP synthase","authors":"Sunil Nath , Himanshu Chandola","doi":"10.1016/j.cplett.2026.142652","DOIUrl":"10.1016/j.cplett.2026.142652","url":null,"abstract":"<div><div>Understanding how molecular motors transduce energy is central to all living systems and is a fundamentally important area in biology and physical chemistry. However, the complex problems in unraveling their working mechanism have proved extremely challenging, given their molecular size (nm, with molecular mass up to a million daltons), timescale (fs to ms), and changes in multiple interactions and dynamics during their mechanochemical cycle. For systems that have a solid-state physical nature, i.e. where the machines are mechanical, it is suggested that engineering-based computational approaches afford simplification that make them amenable to physical analysis. In this spirit, Engineering Molecular Dynamics (EMD) simulations were performed on bovine mitochondrial F<sub>1</sub> – ATPase, nature's smallest rotary motor. The bottom residues of the γ subunit interacting with the polar loop of the c subunits of F<sub>O</sub> were rotated counterclockwise as well as clockwise. The simulations verify previous proposals that the γ subunit of ATP synthase behaves in a torsional manner, and hence the top of γ does not move smoothly but rather rotates differentially with respect to the bottom. The torsional strain patterns in the central γ-shaft/rotor on counterclockwise rotation when viewed from F<sub>1</sub> are visualized as a function of angle and time. Upon clockwise rotation of the bottom of the γ subunit when viewed from the F<sub>1</sub> side, uncoiling of the left-handed coiled coil of γ was observed, indicating that ATP synthesis cannot occur when γ is rotated in the clockwise sense. The results have implications for molecular mechanisms of ATP synthesis. The work also offers a coarse-grained approach for simulation of mechanochemical processes that achieves a reduction in the degrees of freedom by focusing on the dynamical <em>mechanical</em> response and behavior of the biological system. Some potential applications in nanotechnology-based design of intrinsically nonequilibrium protein mechanochemical devices are discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142652"},"PeriodicalIF":3.1,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034836","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}
Pub Date : 2026-01-12DOI: 10.1016/j.cplett.2026.142654
Yuzuru Kurosaki, Morihisa Saeki
We theoretically investigate photodissociations of the gas-phase palladium dichloride anion, PdCl2−. Visible photodissociation mass spectrometry revealed that the main dissociation channel yields chloride anion (PdCl + Cl−), but our previous calculations based on a linear-geometry model did not explain the observation. In this study bent geometries are considered and absorption spectra and potential energies are calculated using the MRCI method. It is found that the computational results agree with the observed absorption spectrum and dissociation product. It is worth noting that non-adiabatic transitions between excited-state potential curves are found to play a key role in the photodissociation process.
{"title":"A theoretical study of non-adiabatic processes in the photodissociation of the palladium dichloride anion, PdCl2−","authors":"Yuzuru Kurosaki, Morihisa Saeki","doi":"10.1016/j.cplett.2026.142654","DOIUrl":"10.1016/j.cplett.2026.142654","url":null,"abstract":"<div><div>We theoretically investigate photodissociations of the gas-phase palladium dichloride anion, PdCl<sub>2</sub><sup>−</sup>. Visible photodissociation mass spectrometry revealed that the main dissociation channel yields chloride anion (PdCl + Cl<sup>−</sup>), but our previous calculations based on a linear-geometry model did not explain the observation. In this study bent geometries are considered and absorption spectra and potential energies are calculated using the MRCI method. It is found that the computational results agree with the observed absorption spectrum and dissociation product. It is worth noting that non-adiabatic transitions between excited-state potential curves are found to play a key role in the photodissociation process.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142654"},"PeriodicalIF":3.1,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974265","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}
Pub Date : 2026-01-09DOI: 10.1016/j.cplett.2026.142636
Yongfeng He, Xian Liu, Yu Pan, Qingkang Zhang, Xun Wang
MIL-53(Fe)@α-Bi2O3 was synthesised for removal of tetracycline from water using hydrothermal method. Experiments on the photocatalytic adsorption of tetracycline revealed that the ideal synthesis molar ratio was found to be 1:5, corresponding to 20% MIL-53(Fe)@α-Bi2O3. After 90 min of dark reaction followed by 90 min of light reaction using a 400 W mercury lamp, the tetracycline removal reached 98.5%.20% MIL-53(Fe)@α-Bi2O3 showed significant adsorption-photocatalytic synergism (60 min of direct photoreaction without dark reaction) for tetracycline degradation rate of 96.5%. These findings demonstrate that the 20%MIL-53 (Fe)@α-Bi2O3 catalytic converter is a new adsorption layered adsorption that can effectively treat tetracycline.
{"title":"Preparation of MIL-53(Fe)@α-Bi2O3 photocatalyst and its degradation performance on tetracycline","authors":"Yongfeng He, Xian Liu, Yu Pan, Qingkang Zhang, Xun Wang","doi":"10.1016/j.cplett.2026.142636","DOIUrl":"10.1016/j.cplett.2026.142636","url":null,"abstract":"<div><div>MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub> was synthesised for removal of tetracycline from water using hydrothermal method. Experiments on the photocatalytic adsorption of tetracycline revealed that the ideal synthesis molar ratio was found to be 1:5, corresponding to 20% MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub>. After 90 min of dark reaction followed by 90 min of light reaction using a 400 W mercury lamp, the tetracycline removal reached 98.5%.20% MIL-53(Fe)@α-Bi<sub>2</sub>O<sub>3</sub> showed significant adsorption-photocatalytic synergism (60 min of direct photoreaction without dark reaction) for tetracycline degradation rate of 96.5%. These findings demonstrate that the 20%MIL-53 (Fe)@α-Bi<sub>2</sub>O<sub>3</sub> catalytic converter is a new adsorption layered adsorption that can effectively treat tetracycline.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142636"},"PeriodicalIF":3.1,"publicationDate":"2026-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974266","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}
The performance of osmotic energy conversion (OEC) was investigated theoretically using funnel-shaped nanopores, considering that the stem part enables selective ion transport, and the conical part provides mechanical support. Impacts of the pore geometry and surface charge density on the OEC performance are studied under various salinity gradients. The largest electrical power is achieved based on the balance between ionic selectivity and permeability, corresponding to the optimal geometry structure of nanopores. Exterior surface charges on the low-concentration side can effectively enhance the OEC performance. The effective charged width of ∼250 nm provides an important design parameter for porous membranes.
{"title":"Optimizing performance of osmotic energy conversion with funnel-shaped nanopores","authors":"Himayat Imran Khan , Yujie Zhao , Hongwen Zhang , Yinghua Qiu","doi":"10.1016/j.cplett.2026.142635","DOIUrl":"10.1016/j.cplett.2026.142635","url":null,"abstract":"<div><div>The performance of osmotic energy conversion (OEC) was investigated theoretically using funnel-shaped nanopores, considering that the stem part enables selective ion transport, and the conical part provides mechanical support. Impacts of the pore geometry and surface charge density on the OEC performance are studied under various salinity gradients. The largest electrical power is achieved based on the balance between ionic selectivity and permeability, corresponding to the optimal geometry structure of nanopores. Exterior surface charges on the low-concentration side can effectively enhance the OEC performance. The effective charged width of ∼250 nm provides an important design parameter for porous membranes.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142635"},"PeriodicalIF":3.1,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974267","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}
Pub Date : 2026-01-07DOI: 10.1016/j.cplett.2026.142647
Zahra Jamshidi
Modeling small metal clusters with density functional theory (DFT) presents challenges in identifying the lowest-energy spin state and achieving robust SCF convergence. A method is introduced to determine the spin polarization that minimizes the difference between the chemical potentials of two Fermi levels, allowing direct identification of the lowest-energy spin state. This approach is applied to iron and cobalt clusters with intermediate spin states, and reproducing stable spin polarization consistent with separate single-point calculations. In addition, SCF convergence accelerators, including Pulay’s DIIS variants, linear-expansion shooting techniques (LISTs), and their combinations (MESA), are systematically evaluated for their efficiency in improving convergence.
{"title":"Addressing modeling challenges for metal clusters: Determining spin-multiplicity and accelerating self-consistent field convergence","authors":"Zahra Jamshidi","doi":"10.1016/j.cplett.2026.142647","DOIUrl":"10.1016/j.cplett.2026.142647","url":null,"abstract":"<div><div>Modeling small metal clusters with density functional theory (DFT) presents challenges in identifying the lowest-energy spin state and achieving robust SCF convergence. A method is introduced to determine the spin polarization that minimizes the difference between the chemical potentials of two Fermi levels, allowing direct identification of the lowest-energy spin state. This approach is applied to iron and cobalt clusters with intermediate spin states, and reproducing stable spin polarization consistent with separate single-point calculations. In addition, SCF convergence accelerators, including Pulay’s DIIS variants, linear-expansion shooting techniques (LISTs), and their combinations (MESA), are systematically evaluated for their efficiency in improving convergence.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142647"},"PeriodicalIF":3.1,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074890","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}
The development of efficient, cost-effective adsorbents for cadmium remediation is imperative for environmental protection and public health. In this study, CaMg(Fe)-layered double hydroxides (CMF) were successfully synthesized via a co-precipitation method and subsequently utilized for the effective removal of Cd(II) from aqueous solutions. Structural characterization revealed that CMF-4 with optimal iron loading (n Fe3+: n(Ca2+ + Mg2+ + Fe3+) = 0.20) possessed well-ordered lamellar structures with enhanced active site accessibility. The material exhibited excellent pH adaptability (2–6), where interlayer cation release facilitated Cd(II) uptake through ion exchange and surface complexation. CMF-4 achieved a maximum Langmuir adsorption capacity of 214.31 mg/g at 25 °C (pH 4), with XPS analysis confirming Cd(II) immobilization as stable Cd(OH)₂ and CdCO₃ species. Notably, the adsorbent showed multifunctional capabilities, effectively removing PO₄3− (122 mg/g), Pb(II) (923 mg/g), Zn(II) (222 mg/g), and Cu(II) (372 mg/g). Regeneration studies demonstrated excellent reusability, highlighting CMF-LDHs' potential for practical wastewater treatment applications. Overall, CMF-4 is a highly effective Cd(II) adsorbent, and our findings provide fundamental insights into LDH-based heavy metal remediation while offering a sustainable solution for water purification.
{"title":"CaMgFe-layered double hydroxide with optimal iron loading for high-efficiency cadmium removal: Mechanisms, multifunctionality, and regenerability","authors":"Zhou Zhang , Xilin Chai , Yubing Duan , Haiying Wei , Hongyan Zhong , Yaozong Chen , Zhihui Yang , Runhua Chen","doi":"10.1016/j.cplett.2026.142634","DOIUrl":"10.1016/j.cplett.2026.142634","url":null,"abstract":"<div><div>The development of efficient, cost-effective adsorbents for cadmium remediation is imperative for environmental protection and public health. In this study, CaMg(Fe)-layered double hydroxides (CMF) were successfully synthesized via a co-precipitation method and subsequently utilized for the effective removal of Cd(II) from aqueous solutions. Structural characterization revealed that CMF-4 with optimal iron loading (n Fe<sup>3+</sup>: n(Ca<sup>2+</sup> + Mg<sup>2+</sup> + Fe<sup>3+</sup>) = 0.20) possessed well-ordered lamellar structures with enhanced active site accessibility. The material exhibited excellent pH adaptability (2–6), where interlayer cation release facilitated Cd(II) uptake through ion exchange and surface complexation. CMF-4 achieved a maximum Langmuir adsorption capacity of 214.31 mg/g at 25 °C (pH 4), with XPS analysis confirming Cd(II) immobilization as stable Cd(OH)₂ and CdCO₃ species. Notably, the adsorbent showed multifunctional capabilities, effectively removing PO₄<sup>3−</sup> (122 mg/g), Pb(II) (923 mg/g), Zn(II) (222 mg/g), and Cu(II) (372 mg/g). Regeneration studies demonstrated excellent reusability, highlighting CMF-LDHs' potential for practical wastewater treatment applications. Overall, CMF-4 is a highly effective Cd(II) adsorbent, and our findings provide fundamental insights into LDH-based heavy metal remediation while offering a sustainable solution for water purification.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142634"},"PeriodicalIF":3.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940228","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}
Pub Date : 2026-01-05DOI: 10.1016/j.cplett.2026.142637
Xin Sun, Xu Guo, Lei Wang, Yamei Zhang, Songtao Dong
Electrochemical analysis indicates that when the current density is 1 A·g−1, the specific capacitance of the La0.85Ca0.15FeO3 electrode reaches 451 F/g. This specific value is 2.7 times greater than the specific capacitance of the undoped LaFeO3 electrode. Furthermore, when the power density reaches 1000 W·kg−1, the energy density of the symmetrical supercapacitor prepared with La0.85Ca0.15FeO3 reaches 23 Wh·kg−1. In addition, it also features excellent cycling stability. After 6000 charge and discharge cycles, it still maintains 95 % of the starting capacitance. This study introduces an effective doping engineering method, aiming to promote the development of electrode materials for energy storage applications.
{"title":"Performance regulation and mechanism analysis of LaFeO3 nanostructured electrode materials supercapacitors based on doping engineering","authors":"Xin Sun, Xu Guo, Lei Wang, Yamei Zhang, Songtao Dong","doi":"10.1016/j.cplett.2026.142637","DOIUrl":"10.1016/j.cplett.2026.142637","url":null,"abstract":"<div><div>Electrochemical analysis indicates that when the current density is 1 A·g<sup>−1</sup>, the specific capacitance of the La<sub>0.85</sub>Ca<sub>0.15</sub>FeO<sub>3</sub> electrode reaches 451 F/g. This specific value is 2.7 times greater than the specific capacitance of the undoped LaFeO<sub>3</sub> electrode. Furthermore, when the power density reaches 1000 W·kg<sup>−1</sup>, the energy density of the symmetrical supercapacitor prepared with La<sub>0.85</sub>Ca<sub>0.15</sub>FeO<sub>3</sub> reaches 23 Wh·kg<sup>−1</sup>. In addition, it also features excellent cycling stability. After 6000 charge and discharge cycles, it still maintains 95 % of the starting capacitance. This study introduces an effective doping engineering method, aiming to promote the development of electrode materials for energy storage applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"886 ","pages":"Article 142637"},"PeriodicalIF":3.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940201","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}
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