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On the role of small copper clusters in catalyzing ammonium perchlorate decomposition: Insights from density functional theory 小铜簇在催化高氯酸铵分解中的作用：来自密度泛函理论的见解
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-06 DOI: 10.1016/j.cplett.2025.142266
Yuvaraja Dibdalli , Desmond MacLeod-Carey , Gabriel Abarca , Cesar Morales-Verdejo , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro
{"title":"On the role of small copper clusters in catalyzing ammonium perchlorate decomposition: Insights from density functional theory","authors":"Yuvaraja Dibdalli ,&nbsp;Desmond MacLeod-Carey ,&nbsp;Gabriel Abarca ,&nbsp;Cesar Morales-Verdejo ,&nbsp;Peter L. Rodríguez-Kessler ,&nbsp;Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142266","DOIUrl":"10.1016/j.cplett.2025.142266","url":null,"abstract":"<div><div>Ammonium perchlorate (AP) is a relevant solid propellant oxidizer involving consecutive decomposition of HClO<sub>4</sub> as a key process to improve performance in rocket propulsion. In this work, we evaluate the small regime copper clusters, ranging from Cu<sub>3</sub> to Cu<sub>8</sub>, as a low-cost metal source favoring the high-energy release. Our results show the variation in the energy profiles suggesting a Cu<sub>3</sub>/Cu<sub>7</sub> mixture as a plausible alternative for enhancing the decomposition process, particularly for the low-temperature decomposition regime of AP. Hence, smaller copper clusters are noted as efficient decomposition catalysts that influence the activation energy mediating the AP decomposition steps.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142266"},"PeriodicalIF":2.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580821","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
Quantum computing of Hückel molecular orbitals of linear polyenes 线性多烯h<s:1> ckel分子轨道的量子计算
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-05 DOI: 10.1016/j.cplett.2025.142276
Yoshinori Ato , Yutaka Tachikawa , Ryuhei Yoshida , Erik Lötstedt , Kaoru Yamanouchi
{"title":"Quantum computing of Hückel molecular orbitals of linear polyenes","authors":"Yoshinori Ato ,&nbsp;Yutaka Tachikawa ,&nbsp;Ryuhei Yoshida ,&nbsp;Erik Lötstedt ,&nbsp;Kaoru Yamanouchi","doi":"10.1016/j.cplett.2025.142276","DOIUrl":"10.1016/j.cplett.2025.142276","url":null,"abstract":"<div><div>Using a superconducting-qubit-type quantum computer, <em>ibm_kawasaki</em>, we calculate the energies of molecular orbitals of linear polyenes, C<sub><em>n</em></sub>H<sub><em>n</em>+2</sub> (<em>n</em> = 2–20) by the Hückel molecular orbital (MO) method. After error mitigation by post-selection and elimination of spurious qubit-states, we find that the MO energies can be evaluated with reasonably high accuracy as long as <em>n</em> ≤ 6. A simple error model is introduced to explain the behavior of the error in the MO energies as a function of <em>n</em>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142276"},"PeriodicalIF":2.8,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144696380","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
Unravelling speciation in amino acid-based ionic liquids: The existence of anions with zwitterionic moieties 氨基酸基离子液体中物种形成的揭示：阴离子与两性离子部分的存在
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-04 DOI: 10.1016/j.cplett.2025.142274
Lois Morandeira , Angeles Sanromán , José N. Canongia Lopes , Adilson Alves de Freitas , Karina Shimizu
{"title":"Unravelling speciation in amino acid-based ionic liquids: The existence of anions with zwitterionic moieties","authors":"Lois Morandeira ,&nbsp;Angeles Sanromán ,&nbsp;José N. Canongia Lopes ,&nbsp;Adilson Alves de Freitas ,&nbsp;Karina Shimizu","doi":"10.1016/j.cplett.2025.142274","DOIUrl":"10.1016/j.cplett.2025.142274","url":null,"abstract":"<div><div>Biocompatible ionic liquids based on aspartic and glutamic acid anions are usually considered with monovalent (<em>n(−1)</em>) forms. pH measurements, however, imply a zwitterionic (<em>z(−1)</em>) anion in aqueous solution. Thus, we wondered whether this highly polar structure persist in other solvation environments, including the neat ionic solvent. While (i) <em>ab initio</em> calculations and FTIR spectrum suggest the predominance of <em>z(−1)</em> forms in ionic liquids, (ii) Molecular Dynamics simulations of these systems demonstrates clear differences in inter-ionic interplays and show that the outlier properties of these solvents are better explained under the <em>z(−1)</em> assumption, shifting the paradigm for these ionic liquids.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142274"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580544","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
Two photon fluorescent detection mechanism of the nitric oxide within lysosomes: Theoretical investigation 溶酶体内一氧化氮的双光子荧光检测机制：理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-04 DOI: 10.1016/j.cplett.2025.142275
Bin Han , Yongjin Peng , Yuling Liu
{"title":"Two photon fluorescent detection mechanism of the nitric oxide within lysosomes: Theoretical investigation","authors":"Bin Han ,&nbsp;Yongjin Peng ,&nbsp;Yuling Liu","doi":"10.1016/j.cplett.2025.142275","DOIUrl":"10.1016/j.cplett.2025.142275","url":null,"abstract":"<div><div>Detecting the NO concentration in lysosomes is a highly challenging task. This study conducted a detailed theoretical investigation into the NO detection mechanism of one highly efficient two photon fluorescent probe Lyso-NINO. Through quantum chemical calculation methods, the geometric and electronic structures of the probe were theoretically analyzed to elucidate the changes in the electronic structure of the probe molecule before and after reacting with NO. All the theoretical results would provide the insights for deep understanding the design and development of the efficient fluorescent probe to detect the NO concentration in biological system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142275"},"PeriodicalIF":2.8,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144571208","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
Fabrication of fatty acid based superhydrophobic metallic surface functionalized with Al2O3 nanoparticles for moist air condensation 用于湿空气冷凝的Al2O3纳米粒子功能化脂肪酸基超疏水金属表面制备
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-03 DOI: 10.1016/j.cplett.2025.142272
Smile Kataria , Basant Singh Sikarwar , Ranjit Kumar , Sumant Upadhyay , Dineshsingh G Thakur
{"title":"Fabrication of fatty acid based superhydrophobic metallic surface functionalized with Al2O3 nanoparticles for moist air condensation","authors":"Smile Kataria ,&nbsp;Basant Singh Sikarwar ,&nbsp;Ranjit Kumar ,&nbsp;Sumant Upadhyay ,&nbsp;Dineshsingh G Thakur","doi":"10.1016/j.cplett.2025.142272","DOIUrl":"10.1016/j.cplett.2025.142272","url":null,"abstract":"<div><div>We present a cost-effective and durable coating using fatty acids, such as lauric and stearic acid, with and without functionalization using Al<sub>2</sub>O<sub>3</sub> nanoparticles to enhance the hydrophobicity of aluminum (Al) substrates. We varied and optimized the weight percentage of the chemical composition in fabricating the durable coatings to increase the efficacy of the moist air condensation. The optimized coated surfaces were characterized using atomic force microscopy (AFM) for their order of roughness, scanning electron microscopy (SEM) for their morphology, and Fourier-transform infrared spectroscopy (FT-IR) for their chemical composition. The wetting behavior of the surfaces was evaluated via water contact angle measurements, and their performance for moist air condensation was analyzed. Our results demonstrated that the functionalization of Al<sub>2</sub>O<sub>3</sub> nanoparticles in fatty acid reduces the surface roughness, minimizing the contact angle's hysteresis. We found a significant enhancement in the water condensation rates with minimum hysteresis with an increase of ∼105 % for lauric acid–Al₂O₃ and ∼ 48 % for stearic acid–Al₂O₃ coated Al surfaces, respectively. Additionally, fatty acid based superhydrophobic metallic surfaces functionalized with Al<sub>2</sub>O<sub>3</sub> nanoparticles have excellent durability for 150 days in a moist air environment.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142272"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580538","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
Triplet photoprotection of the major light-harvesting complex LHCII by zeaxanthin free in lipid membrane 脂质膜游离玉米黄质对主要捕光复合物LHCII的三重态光保护作用
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-03 DOI: 10.1016/j.cplett.2025.142273
Yi-Qian Li , Rong-Yao Gao , Qi Qin , Rui Zhang , Nami Yamano , Feng-Qin Dong , Hao-Yi Wang , Jian-Ping Zhang
{"title":"Triplet photoprotection of the major light-harvesting complex LHCII by zeaxanthin free in lipid membrane","authors":"Yi-Qian Li ,&nbsp;Rong-Yao Gao ,&nbsp;Qi Qin ,&nbsp;Rui Zhang ,&nbsp;Nami Yamano ,&nbsp;Feng-Qin Dong ,&nbsp;Hao-Yi Wang ,&nbsp;Jian-Ping Zhang","doi":"10.1016/j.cplett.2025.142273","DOIUrl":"10.1016/j.cplett.2025.142273","url":null,"abstract":"<div><div>Carotenoid (Car) in the major light-harvesting complex (LHCII) plays an essential photoprotective role by quenching chlorophyll triplet excitation (<sup>3</sup>Chl*). However, it is unclear whether the Car free in photosynthetic lipid membranes does so. Herein, we reconstituted free zeaxanthin (Zea) and individual LHCII complex in membrane lipid nanodiscs and observed the <sup>3</sup>Chl* excitation transfer from LHCII to the extrinsic Zea. Despite the intimate Zea-LHCII contact as proven by the triplet excitation transfer (TET), the Zea association did not induce the quenching of Chl singlet excitation (<sup>1</sup>Chl*) of LHCII. The results validate the TET-based photoprotective function of Zea in lipid phase.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142273"},"PeriodicalIF":2.8,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580537","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
Oxygen-deficient vanadium oxides as the cathode for high-performance aqueous zinc-ion batteries 缺氧钒氧化物作为高性能水性锌离子电池的阴极
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-02 DOI: 10.1016/j.cplett.2025.142271
Wentao Qian , Zhi Chen , Yongguo Zhu , Huiyong Yang , Qi Sun , Hui Zhou , Zihang Zhou , Juntong Huang
{"title":"Oxygen-deficient vanadium oxides as the cathode for high-performance aqueous zinc-ion batteries","authors":"Wentao Qian ,&nbsp;Zhi Chen ,&nbsp;Yongguo Zhu ,&nbsp;Huiyong Yang ,&nbsp;Qi Sun ,&nbsp;Hui Zhou ,&nbsp;Zihang Zhou ,&nbsp;Juntong Huang","doi":"10.1016/j.cplett.2025.142271","DOIUrl":"10.1016/j.cplett.2025.142271","url":null,"abstract":"<div><div>Vanadium oxides have become highly promising cathode materials for aqueous zinc-ion batteries (AZIBs) owing to their remarkable theoretical capacities. Nevertheless, the practical application in AZIBs is hindered by poor electronic conductivity and rapid capacity decay. In this study, to overcome these shortcomings of vanadium oxides, vanadium oxides enriched with oxygen vacancies are prepared. The as-prepared electrode impressive electrochemical performance, achieving a high capacity of 410.34 mAh g<sup>−1</sup> at 0.1 A g<sup>−1</sup> and maintaining 186 mAh g<sup>−1</sup> after 8000 cycles at 10 A g<sup>−1</sup>. These results highlight the excellent cycling stability and rate capability of the electrode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142271"},"PeriodicalIF":2.8,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535504","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
Hydrothermal synthesis of g-C3N4 nanosheets for efficient elimination of tetracycline 水热合成g - c3n4纳米片高效去除四环素
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-01 DOI: 10.1016/j.cplett.2025.142269
Yuqin Dong , Qianru Zhao , Dongying Wang , Yuhong Ding , Jianglong Guo , Sijia Hu , Wei Feng , Yan Sun
{"title":"Hydrothermal synthesis of g-C3N4 nanosheets for efficient elimination of tetracycline","authors":"Yuqin Dong ,&nbsp;Qianru Zhao ,&nbsp;Dongying Wang ,&nbsp;Yuhong Ding ,&nbsp;Jianglong Guo ,&nbsp;Sijia Hu ,&nbsp;Wei Feng ,&nbsp;Yan Sun","doi":"10.1016/j.cplett.2025.142269","DOIUrl":"10.1016/j.cplett.2025.142269","url":null,"abstract":"<div><div>Bulk g-C<sub>3</sub>N<sub>4</sub> (CN) was prepared by thermal polymerization, and exfoliated through hydrothermal treatment under HCl condition to obtain g-C<sub>3</sub>N<sub>4</sub> nanosheets. Tetracycline (TC), as the target antibiotic, was utilized to evaluate photocatalytic performance of catalysts. The influence of hydrothermal temperature, hydrothermal time, and HCl concentration on photocatalytic degradation was systematically discussed. The results showed that when CN was exfoliated at 160 °C for 2 h in 6 M HCl, TC degradation reached 84.5% in 60 min. The improved photocatalytic degradation was ascribed to the increasing specific surface area that offered more active sites and shorted the charge transfer distance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142269"},"PeriodicalIF":2.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580545","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
Synthesis of hierarchical SAPO-34 aggregates composed of ultrasmall nanocrystals and their stable catalytic performance for 1-butene cracking 超小纳米晶层状SAPO-34聚集体的合成及其稳定的丁烯裂解催化性能
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-01 DOI: 10.1016/j.cplett.2025.142268
Wenxin Hu , Danyang Du , Guanzuo Liu , Hongdan Zhang , Peng Cheng
{"title":"Synthesis of hierarchical SAPO-34 aggregates composed of ultrasmall nanocrystals and their stable catalytic performance for 1-butene cracking","authors":"Wenxin Hu ,&nbsp;Danyang Du ,&nbsp;Guanzuo Liu ,&nbsp;Hongdan Zhang ,&nbsp;Peng Cheng","doi":"10.1016/j.cplett.2025.142268","DOIUrl":"10.1016/j.cplett.2025.142268","url":null,"abstract":"<div><div>The nanosized and hierarchical SAPO-34 zeolite has attracted much more attention due to its excellent catalytic performance and high stability. Poly(diallyldimethylammonium chloride) (PDDA) was introduced into initial gels to synthesize hierarchical SAPO-34 aggregates composed of 20–30 nm nanocrystals. The effect of Si/Al ratio, H<sub>2</sub>O/Al ratio and PDDA content on SAPO-34 was systematically investigated by X-ray diffraction, scanning and transmission electron microscopy, N<sub>2</sub> adsorption-desorption and NH<sub>3</sub>-TPD. The addition of PDDA further reduced crystal size and increased mesoporosity of hierarchical SAPO-34 aggregates, which exhibited better and more stable catalytic performance for 1-butene conversion rate and propylene selectivity in 1-butene cracking reaction.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142268"},"PeriodicalIF":2.8,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535503","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
The study of the effect of different pressures on the superconductivity of H3X (X = Ti, V, Sc, Y) systems 不同压力对H3X （X = Ti， V, Sc， Y）体系超导性影响的研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-06-30 DOI: 10.1016/j.cplett.2025.142267
Ya-Le Tao , Wei Zeng
{"title":"The study of the effect of different pressures on the superconductivity of H3X (X = Ti, V, Sc, Y) systems","authors":"Ya-Le Tao ,&nbsp;Wei Zeng","doi":"10.1016/j.cplett.2025.142267","DOIUrl":"10.1016/j.cplett.2025.142267","url":null,"abstract":"<div><div>To explore superconductivity mechanisms in hydrogen-rich compounds under pressure, we computed the electronic properties, EPC, and superconducting characteristics of the H<sub>3</sub>X (X = Ti, V, Sc, Y) systems. For H<sub>3</sub>V at 125 GPa, the <em>N(E</em><sub><em>F</em></sub><em>)</em> is dominated by the <em>e</em><sub><em>g</em></sub> states, driving electron transfer and pairing. This results in strong EPC as the V-<em>e</em><sub><em>g</em></sub> electrons interact with softened low-frequency phonons, leading to a λ value of 1.08. Ultimately, the suppression of hydrogen's role promotes superconductivity, with the transition metal <em>d</em>-orbital <em>e</em><sub><em>g</em></sub> states serving as the origin of superconductivity. H<sub>3</sub>V achieves a <em>T</em><sub><em>c</em></sub> of 17.18 K at 125 GPa.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142267"},"PeriodicalIF":2.8,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535502","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
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