Pub Date : 2026-01-21DOI: 10.1016/j.cplett.2026.142671
Ning Wei , Yuxuan Miao , Jiasuo Sun , Zhijun Xing , Chao Yin , Ju Wang
Two-step strategy comprised of CoN doping of graphitic carbon and subsequent introduction of Pt has been successfully used to construct the small-size PtCo/CoN-GCB intermetallic compounds catalysts. The as-synthesized PtCo/CoN-GCB exhibited a superior mass activity of 0.48 A/mgPt, which are enhanced by 4 times, relative to that of commercial JM 20% Pt/C. Upon the accelerated durability test of 30,000 curves cycles in the acid condition, the mass activity of PtCo/CoN-GCB dropped by only 6.0% of its initial value. This study provides an effective strategy for the synthesis of high-performance low-platinum intermetallic compounds catalysts, and enriches the toolboxes for the tailoring of catalysts.
采用石墨碳掺杂后再引入Pt的两步策略，成功构建了小尺寸PtCo/CoN- gcb金属间化合物催化剂。合成的PtCo/CoN-GCB的质量活性为0.48 a /mgPt，相对于20% Pt/C的商用JM提高了4倍。在酸性条件下进行了3万次曲线循环加速耐久性试验，结果表明PtCo/CoN-GCB的质量活度仅比初始值下降了6.0%。本研究为合成高性能低铂金属间化合物催化剂提供了有效的策略，丰富了催化剂的定制工具箱。
{"title":"Enabling efficient oxygen reduction through PtCo intermetallic compounds anchored on CoN-modified graphitic carbon","authors":"Ning Wei , Yuxuan Miao , Jiasuo Sun , Zhijun Xing , Chao Yin , Ju Wang","doi":"10.1016/j.cplett.2026.142671","DOIUrl":"10.1016/j.cplett.2026.142671","url":null,"abstract":"<div><div>Two-step strategy comprised of CoN doping of graphitic carbon and subsequent introduction of Pt has been successfully used to construct the small-size PtCo/CoN-GCB intermetallic compounds catalysts. The as-synthesized PtCo/CoN-GCB exhibited a superior mass activity of 0.48 A/mg<sub>Pt</sub>, which are enhanced by 4 times, relative to that of commercial JM 20% Pt/C. Upon the accelerated durability test of 30,000 curves cycles in the acid condition, the mass activity of PtCo/CoN-GCB dropped by only 6.0% of its initial value. This study provides an effective strategy for the synthesis of high-performance low-platinum intermetallic compounds catalysts, and enriches the toolboxes for the tailoring of catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142671"},"PeriodicalIF":3.1,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074891","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 : 2026-01-21DOI: 10.1016/j.cplett.2026.142670
Yunwei Zhang , Yihao Zhou , Hongyi Zhang , YunPeng Wang , Hongli Wang , Ying Gao
Ammonia borane is a promising hydrogen-storage material, and efficient catalysts for its hydrolytic dehydrogenation are vital for future hydrogen energy. Trace Ru-doped RuCo alloy nanoparticles supported on potassium citrate derived porous carbon nanosheets (CNS) were synthesized via wet-chemical method. The RuCo/CNS catalyst shows activity for AB hydrolytic dehydrogenation, achieving 100% hydrogen selectivity and the turnover frequency of 4286.1 mol H2 mol Ru−1 min−1 under mild conditions. This activity originates from the improved mass transfer arising from the hierarchical pores of the CNS, the effective stabilization of active sites by the carbon matrix, and optimized Ru-Co electronic synergy in the nanoparticles.
{"title":"Trace - Ru - doped Co nanocatalysts supported on porous carbon nanosheets for efficient hydrogen generation from ammonia borane","authors":"Yunwei Zhang , Yihao Zhou , Hongyi Zhang , YunPeng Wang , Hongli Wang , Ying Gao","doi":"10.1016/j.cplett.2026.142670","DOIUrl":"10.1016/j.cplett.2026.142670","url":null,"abstract":"<div><div>Ammonia borane is a promising hydrogen-storage material, and efficient catalysts for its hydrolytic dehydrogenation are vital for future hydrogen energy. Trace Ru-doped RuCo alloy nanoparticles supported on potassium citrate derived porous carbon nanosheets (CNS) were synthesized via wet-chemical method. The RuCo/CNS catalyst shows activity for AB hydrolytic dehydrogenation, achieving 100% hydrogen selectivity and the turnover frequency of 4286.1 mol H<sub>2</sub> mol Ru<sup>−1</sup> min<sup>−1</sup> under mild conditions. This activity originates from the improved mass transfer arising from the hierarchical pores of the CNS, the effective stabilization of active sites by the carbon matrix, and optimized Ru-Co electronic synergy in the nanoparticles.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142670"},"PeriodicalIF":3.1,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074910","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 : 2026-01-21DOI: 10.1016/j.cplett.2026.142672
Ruyi Jia, Xuesen Zhao, Tianji Xing, Tao Sun
LAMMPS is employed to construct adsorption models of graphene on four distinct micro-structured gold substrates (smooth, U-shaped groove, V-shaped groove, and rectangular groove). Subsequently, the force state and degree of adsorption of graphene on these substrates are analyzed. Finally, by varying parameters such as the number of graphene layers, normal load, temperature, and contact radius, the effects of these factors on the friction and wear performance of graphene are systematically investigated. This study elucidates the friction mechanisms of graphene under diverse environmental and microstructural conditions, thereby providing a theoretical foundation for its application on gold.
{"title":"Molecular dynamics-based study of the frictional properties of graphene on several microstructured gold surfaces","authors":"Ruyi Jia, Xuesen Zhao, Tianji Xing, Tao Sun","doi":"10.1016/j.cplett.2026.142672","DOIUrl":"10.1016/j.cplett.2026.142672","url":null,"abstract":"<div><div>LAMMPS is employed to construct adsorption models of graphene on four distinct micro-structured gold substrates (smooth, U-shaped groove, V-shaped groove, and rectangular groove). Subsequently, the force state and degree of adsorption of graphene on these substrates are analyzed. Finally, by varying parameters such as the number of graphene layers, normal load, temperature, and contact radius, the effects of these factors on the friction and wear performance of graphene are systematically investigated. This study elucidates the friction mechanisms of graphene under diverse environmental and microstructural conditions, thereby providing a theoretical foundation for its application on gold.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142672"},"PeriodicalIF":3.1,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074879","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 : 2026-01-20DOI: 10.1016/j.cplett.2026.142659
Seyed Amir Hossein Jalali , Maryam Lahijanian , Marziyeh-Sadat Hosseini , Ali Reza Allafchian
The extract of leaves (EL) and fruit (EF) of the Pyracantha coccinea plant was used as a reducing agent for the synthesis of silver nanoparticles (AgNPs). TEM images showed a mean size of 64.6 ± 7.6 and 53.6 ± 7.7 nm for EL-AgNPs and EF-AgNPs, respectively, with a uniform spherical morphology, as confirmed by FE-SEM images. Additionally, these nanoparticles were characterized by concentric lattice planes with a cubic structure, as indicated by the XRD pattern. Antibacterial activities of EL-AgNPs and EF-AgNPs were confirmed based on the disk-diffusion and broth dilution methods, with MBC/MIC value equal to 2 against all tested bacterial strains. Consequently, the Pyracantha coccinea plant could be used for green synthesis of AgNPs with bactericidal activity against bacterial strains.
{"title":"Green synthesis and antibacterial activity of silver nanoparticles using Pyracantha coccinea extract","authors":"Seyed Amir Hossein Jalali , Maryam Lahijanian , Marziyeh-Sadat Hosseini , Ali Reza Allafchian","doi":"10.1016/j.cplett.2026.142659","DOIUrl":"10.1016/j.cplett.2026.142659","url":null,"abstract":"<div><div>The extract of leaves (EL) and fruit (EF) of the <em>Pyracantha coccinea</em> plant was used as a reducing agent for the synthesis of silver nanoparticles (AgNPs). TEM images showed a mean size of 64.6 ± 7.6 and 53.6 ± 7.7 nm for EL-AgNPs and EF-AgNPs, respectively, with a uniform spherical morphology, as confirmed by FE-SEM images. Additionally, these nanoparticles were characterized by concentric lattice planes with a cubic structure, as indicated by the XRD pattern. Antibacterial activities of EL-AgNPs and EF-AgNPs were confirmed based on the disk-diffusion and broth dilution methods, with MBC/MIC value equal to 2 against all tested bacterial strains. Consequently, the <em>Pyracantha coccinea</em> plant could be used for green synthesis of AgNPs with bactericidal activity against bacterial strains.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142659"},"PeriodicalIF":3.1,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074913","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 : 2026-01-20DOI: 10.1016/j.cplett.2026.142663
Yaping Lv , Shuangli Du , Huan Zhang , Chuang Song , Hongbao Zhao , Liancong Wang , Mingji Ding
The behavior of methane in nanoporous carbon was investigated at 298 K and 0–20 MPa in the presence of three imidazolium-based ionic liquids (ILs) bearing different alkyl chain lengths: [Emim][BF4], [Bmim][BF4], and [HOmim][BF4]. The ILs suppressed CH4 adsorption, with efficacy decreasing as [Emim][BF4] > [Bmim][BF4] > [HOmim][BF4]. The bilayer methane adsorption structure forms as ILs preferentially occupy high-energy graphene sites, reducing first-layer methane density and displacing molecules to the second layer. CH4 diffusion declined with IL loading due to increased surface roughness and narrowed transport pathways. Molecular insights underpin the application of ILs in CBM recovery and gas control.
{"title":"Microscopic regulatory mechanism of imidazole-based ionic liquids on methane adsorption-desorption-diffusion processes","authors":"Yaping Lv , Shuangli Du , Huan Zhang , Chuang Song , Hongbao Zhao , Liancong Wang , Mingji Ding","doi":"10.1016/j.cplett.2026.142663","DOIUrl":"10.1016/j.cplett.2026.142663","url":null,"abstract":"<div><div>The behavior of methane in nanoporous carbon was investigated at 298 K and 0–20 MPa in the presence of three imidazolium-based ionic liquids (ILs) bearing different alkyl chain lengths: [Emim][BF<sub>4</sub>], [Bmim][BF<sub>4</sub>], and [HOmim][BF<sub>4</sub>]. The ILs suppressed CH<sub>4</sub> adsorption, with efficacy decreasing as [Emim][BF<sub>4</sub>] > [Bmim][BF<sub>4</sub>] > [HOmim][BF<sub>4</sub>]. The bilayer methane adsorption structure forms as ILs preferentially occupy high-energy graphene sites, reducing first-layer methane density and displacing molecules to the second layer. CH<sub>4</sub> diffusion declined with IL loading due to increased surface roughness and narrowed transport pathways. Molecular insights underpin the application of ILs in CBM recovery and gas control.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142663"},"PeriodicalIF":3.1,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025323","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 : 2026-01-19DOI: 10.1016/j.cplett.2026.142660
Huanming Zhang , Jia Wang , Yu Zhu
We systematically investigated the assembly of B₁₂N₁₂ superatomic clusters using density functional theory (DFT). All conformations retain superatomic character, with (B₁₂N₁₂)₃-V and (B₁₂N₁₂)₄-S identified as the most stable trimer and tetramer, respectively. Electronic transport exhibits bias dependence: the monomer conducts best below 3 V, whereas (B₁₂N₁₂)₄-S is superior at 3–8 V, reaching 0.34 mA at 8 V, attributable to a larger integrated transmission area within the bias window. Vibrational spectra indicate that the square-planar conformation of (B₁₂N₁₂)₄-S leads to enhanced stability. Other analyses indicate increased reactivity of the assembled structures, supporting potential applications in nanoelectronics and trace gas sensing.
{"title":"Tunable electronic transport and vibrational properties in assembled B₁₂N₁₂ superatomic clusters: a DFT study","authors":"Huanming Zhang , Jia Wang , Yu Zhu","doi":"10.1016/j.cplett.2026.142660","DOIUrl":"10.1016/j.cplett.2026.142660","url":null,"abstract":"<div><div>We systematically investigated the assembly of B₁₂N₁₂ superatomic clusters using density functional theory (DFT). All conformations retain superatomic character, with (B₁₂N₁₂)₃-V and (B₁₂N₁₂)₄-S identified as the most stable trimer and tetramer, respectively. Electronic transport exhibits bias dependence: the monomer conducts best below 3 V, whereas (B₁₂N₁₂)₄-S is superior at 3–8 V, reaching 0.34 mA at 8 V, attributable to a larger integrated transmission area within the bias window. Vibrational spectra indicate that the square-planar conformation of (B₁₂N₁₂)₄-S leads to enhanced stability. Other analyses indicate increased reactivity of the assembled structures, supporting potential applications in nanoelectronics and trace gas sensing.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142660"},"PeriodicalIF":3.1,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074908","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 : 2026-01-19DOI: 10.1016/j.cplett.2026.142662
Tamer H.A. Hasanin , Mohammed N.I. Shehata , Mohamed Y. El-Sayed , Heba S.M. Abd Elhafez , Tarek Ahmed Seaf Elnasr , I.M. Ahmed , Mahmoud A.A. Ibrahim
σ-Hole site-based interactions of aerogen-containing molecules (ZO4, where Z = Ar, Kr, and Xe) in a tetrahedral molecular geometry with simultaneous CO Lewis bases (LBs) were investigated using diverse ab-initio methods. Dimeric, trimeric, tetrameric, and pentameric ZO4⋯(CO)n complexes (n = 1–4) were optimized and analyzed. Energetically, ZO4⋯(CO)n complexes exhibited appreciable negative interaction energies ranging from −0.88 to −7.05 kcal/mol, with interaction strength increasing with both the number of Lewis bases and the atomic size of the aerogen atom. Topological and noncovalent interaction analyses confirmed the presence of bond paths and green isosurfaces within ZO4⋯(CO)n complexes, respectively.
{"title":"Sigma-hole site-based interactions of Aerogen-containing molecules with simultaneous Lewis bases: an ab-initio study","authors":"Tamer H.A. Hasanin , Mohammed N.I. Shehata , Mohamed Y. El-Sayed , Heba S.M. Abd Elhafez , Tarek Ahmed Seaf Elnasr , I.M. Ahmed , Mahmoud A.A. Ibrahim","doi":"10.1016/j.cplett.2026.142662","DOIUrl":"10.1016/j.cplett.2026.142662","url":null,"abstract":"<div><div>σ-Hole site-based interactions of aerogen-containing molecules (ZO<sub>4</sub>, where Z = Ar, Kr, and Xe) in a tetrahedral molecular geometry with simultaneous CO Lewis bases (LBs) were investigated using diverse <em>ab-initio</em> methods. Dimeric, trimeric, tetrameric, and pentameric ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes (<em>n</em> = 1–4) were optimized and analyzed. Energetically, ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes exhibited appreciable negative interaction energies ranging from −0.88 to −7.05 kcal/mol, with interaction strength increasing with both the number of Lewis bases and the atomic size of the aerogen atom. Topological and noncovalent interaction analyses confirmed the presence of bond paths and green isosurfaces within ZO<sub>4</sub>⋯(CO)<sub>n</sub> complexes, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142662"},"PeriodicalIF":3.1,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074911","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 : 2026-01-19DOI: 10.1016/j.cplett.2026.142661
Tao Xu, Yuanzhi Li, Lei Ji
Adsorption is among the most effective approaches for controlling volatile organic compound (VOCs) pollution. In this study, highly crystalline NaY zeolite (Y90-FT) was successfully synthesized by incorporating fluorine-containing silica gel filtrate into a silica sol system followed by a gradient heating hydrothermal process. The results demonstrate that NaY zeolite with a high specific surface area (954 m2/g) and excellent toluene saturated adsorption capacity (361.6 mg/g) can be effectively produced via conventional hydrothermal synthesis. Furthermore, Y90-FT maintained remarkable regeneration stability over four consecutive cycles, exhibiting consistent and superior VOCs adsorption performance.
{"title":"Addition of fluorosilicic acid leads to a significant increase in toluene adsorption capacity of Y molecular sieve","authors":"Tao Xu, Yuanzhi Li, Lei Ji","doi":"10.1016/j.cplett.2026.142661","DOIUrl":"10.1016/j.cplett.2026.142661","url":null,"abstract":"<div><div>Adsorption is among the most effective approaches for controlling volatile organic compound (VOCs) pollution. In this study, highly crystalline NaY zeolite (Y90-FT) was successfully synthesized by incorporating fluorine-containing silica gel filtrate into a silica sol system followed by a gradient heating hydrothermal process. The results demonstrate that NaY zeolite with a high specific surface area (954 m<sup>2</sup>/g) and excellent toluene saturated adsorption capacity (361.6 mg/g) can be effectively produced via conventional hydrothermal synthesis. Furthermore, Y90-FT maintained remarkable regeneration stability over four consecutive cycles, exhibiting consistent and superior VOCs adsorption performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142661"},"PeriodicalIF":3.1,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025322","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 : 2026-01-17DOI: 10.1016/j.cplett.2026.142658
K. Khoroshkin , R. Valiyev , L.I. Valiulina , V.N. Cherepanov , E.O. Filippova , B.S. Merzlikin
Gaussian Boson Sampling (GBS) was applied to describe photophysics of ozone. One million Franck–Condon configurations were generated to model the Wulf-band vibronic progression and to compute the intersystem crossing rate constant. The calculated value of ranges from 109 to 1010 s−1 depending on the approach used. Although ozone has an unusually large vibrational frequency ratio between the initial and final electronic states and non-negligible Duschinsky rotation, neglecting both effects in the linear-coupled approximation yields nearly identical results. The study demonstrates that GBS can yield accurate vibronic spectra and ISC rate constants at a computational cost inaccessible to classical summations.
{"title":"Gaussian boson sampling of ozone: Vibronic structure of the Wulf band and intersystem crossing rate","authors":"K. Khoroshkin , R. Valiyev , L.I. Valiulina , V.N. Cherepanov , E.O. Filippova , B.S. Merzlikin","doi":"10.1016/j.cplett.2026.142658","DOIUrl":"10.1016/j.cplett.2026.142658","url":null,"abstract":"<div><div>Gaussian Boson Sampling (GBS) was applied to describe photophysics of ozone. One million Franck–Condon configurations were generated to model the Wulf-band vibronic progression and to compute the intersystem crossing rate constant. The calculated value of <span><math><mrow><msub><mi>k</mi><mi>ISC</mi></msub></mrow></math></span> ranges from 10<sup>9</sup> to 10<sup>10</sup> s<sup>−1</sup> depending on the approach used. Although ozone has an unusually large vibrational frequency ratio between the initial and final electronic states and non-negligible Duschinsky rotation, neglecting both effects in the linear-coupled approximation yields nearly identical results. The study demonstrates that GBS can yield accurate vibronic spectra and ISC rate constants at a computational cost inaccessible to classical summations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142658"},"PeriodicalIF":3.1,"publicationDate":"2026-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025327","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.2026.142657
Jiale Kong , Mengxu Li , Lingwen Meng , Ruili Shi , Yan Su
Aqueous batteries attract attention due to their cost-effectiveness, high safety, and environmental friendliness. In aqueous systems, multivalent cations show higher capacity and energy density than monovalent ones. To gain insight into the initial hydration of Mg2+, we investigated Mg2+(H2O)n (n = 1–10) clusters using a comprehensive genetic algorithm and density functional theory. The results show that the Mg2+–water distance increases with n, the coordination number stabilizes at six, and additional water molecules have minimal impact. Binding-energy and charge analyses reveal a transition from strong ion–water interactions to hydrogen-bond stabilization. This work clarifies the atomic-scale hydration mechanism of Mg2+.
{"title":"First-principles insights into the structure and interaction mechanisms of hydrated Mg2+ clusters","authors":"Jiale Kong , Mengxu Li , Lingwen Meng , Ruili Shi , Yan Su","doi":"10.1016/j.cplett.2026.142657","DOIUrl":"10.1016/j.cplett.2026.142657","url":null,"abstract":"<div><div>Aqueous batteries attract attention due to their cost-effectiveness, high safety, and environmental friendliness. In aqueous systems, multivalent cations show higher capacity and energy density than monovalent ones. To gain insight into the initial hydration of Mg<sup>2+</sup>, we investigated Mg<sup>2+</sup>(H<sub>2</sub>O)<sub><em>n</em></sub> (<em>n</em> = 1–10) clusters using a comprehensive genetic algorithm and density functional theory. The results show that the Mg<sup>2+</sup>–water distance increases with <em>n</em>, the coordination number stabilizes at six, and additional water molecules have minimal impact. Binding-energy and charge analyses reveal a transition from strong ion–water interactions to hydrogen-bond stabilization. This work clarifies the atomic-scale hydration mechanism of Mg<sup>2+</sup>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"887 ","pages":"Article 142657"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025317","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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