发布求助
文献互助 智能选刊 最新文献

Chemical Physics Letters最新文献

筛选
英文 中文
Modification of chromium oxide nanofibers by polyoxometalate electron acceptor doping for enhancement of ethanol gas detectability 通过掺杂聚氧化金属电子受体改性氧化铬纳米纤维以提高乙醇气体的可探测性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-25 DOI: 10.1016/j.cplett.2024.141661
Xunhan Liu , Yuemeng Li , Tianqi Wang , Ya Wang , Ying Yang , Hui Yu , Xiangting Dong
{"title":"Modification of chromium oxide nanofibers by polyoxometalate electron acceptor doping for enhancement of ethanol gas detectability","authors":"Xunhan Liu ,&nbsp;Yuemeng Li ,&nbsp;Tianqi Wang ,&nbsp;Ya Wang ,&nbsp;Ying Yang ,&nbsp;Hui Yu ,&nbsp;Xiangting Dong","doi":"10.1016/j.cplett.2024.141661","DOIUrl":"10.1016/j.cplett.2024.141661","url":null,"abstract":"<div><div>Herein, we introduced polyoxometalates (POMs) as electron acceptors into a typical gas sensitive material Cr<sub>2</sub>O<sub>3</sub> for the first time. A series of Cr<sub>2</sub>O<sub>3</sub>/PW<sub>12</sub> composite gas sensors were fabricated. The sensing properties to ethanol vapor were studied. The optimized Cr<sub>2</sub>O<sub>3</sub>/5%PW<sub>12</sub> sensor exhibited a response of 7.65 to 100 ppm ethanol, which is much higher than pure Cr<sub>2</sub>O<sub>3</sub>. The improvement can be attributed to the synergistic effect between the two components. As an electron acceptor, PW<sub>12</sub> promotes carrier migration between PW<sub>12</sub> and Cr<sub>2</sub>O<sub>3</sub>, thereby improving the gas sensing performance of Cr<sub>2</sub>O<sub>3</sub>. This work promotes the practical application of polyoxometalate in sensing field.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141661"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417572","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
Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules 反向共轭结构对多分支分子电荷转移和光吸收特性的影响
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-25 DOI: 10.1016/j.cplett.2024.141662
Ding Zhang , Yaochuan Wang , Haoran Ni , Wenjun Wang , Yizhuo Wang , Dajun Liu , Xuesong Xu , Maodu Chen
{"title":"Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules","authors":"Ding Zhang ,&nbsp;Yaochuan Wang ,&nbsp;Haoran Ni ,&nbsp;Wenjun Wang ,&nbsp;Yizhuo Wang ,&nbsp;Dajun Liu ,&nbsp;Xuesong Xu ,&nbsp;Maodu Chen","doi":"10.1016/j.cplett.2024.141662","DOIUrl":"10.1016/j.cplett.2024.141662","url":null,"abstract":"<div><div>The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141662"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357117","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
Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers 关于苏铁花和硒苏铁花增强非线性光学响应的理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-25 DOI: 10.1016/j.cplett.2024.141644
P.U. Neenu Krishna, K. Muraleedharan
{"title":"Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers","authors":"P.U. Neenu Krishna,&nbsp;K. Muraleedharan","doi":"10.1016/j.cplett.2024.141644","DOIUrl":"10.1016/j.cplett.2024.141644","url":null,"abstract":"<div><div>To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141644"},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328295","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
Ionizing radiation induced reaction in nanoclay hydrogel 纳米粘土水凝胶中的电离辐射诱导反应
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141656
Masao Gohdo , Takuya Maeyama
{"title":"Ionizing radiation induced reaction in nanoclay hydrogel","authors":"Masao Gohdo ,&nbsp;Takuya Maeyama","doi":"10.1016/j.cplett.2024.141656","DOIUrl":"10.1016/j.cplett.2024.141656","url":null,"abstract":"<div><div>Reactions induced by ionizing radiation in LAPONITE-XLG nanoclay hydrogel were investigated and compared with those in alkaline aqueous solutions using ns-pulse radiolysis. The LAPONITE concentration did not affect the decay rate of hydrated electrons in 1 and 2 wt% hydrogel. The scavenging of hydrated electrons by pyridine was examined in 2 wt% hydrogel, and was consistent with the reaction in aqueous solution. The absence of a “cage-effect” or adsorption effect for pyridine or pyridinium was found. This suggests that LAPONITE behaves as an inert material on condition that solute adsorption does not occur.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141656"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence 具有高双折射性的潜力化合物 BaBiBO4 的电子结构和光学特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141657
Qun Jing , Xiaoyu Dong , Hongheng Chen , Mei Hu , Haiming Duan , Zhaohui Chen
{"title":"The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence","authors":"Qun Jing ,&nbsp;Xiaoyu Dong ,&nbsp;Hongheng Chen ,&nbsp;Mei Hu ,&nbsp;Haiming Duan ,&nbsp;Zhaohui Chen","doi":"10.1016/j.cplett.2024.141657","DOIUrl":"10.1016/j.cplett.2024.141657","url":null,"abstract":"<div><div>Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO<sub>4</sub> are investigated using the first-principles method. The results show that BaBiBO<sub>4</sub> could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO<sub>5</sub> groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO<sub>3</sub> groups give the main contribution to birefringence.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141657"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322189","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 and VOCs adsorption properties of Diatomite/FAU-type zeolite composites 硅藻土/FAU 型沸石复合材料的合成与 VOCs 吸附性能
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141654
Yutong Liu , Yong Qiu , Qi Zhu , Tao Tian
{"title":"Synthesis and VOCs adsorption properties of Diatomite/FAU-type zeolite composites","authors":"Yutong Liu ,&nbsp;Yong Qiu ,&nbsp;Qi Zhu ,&nbsp;Tao Tian","doi":"10.1016/j.cplett.2024.141654","DOIUrl":"10.1016/j.cplett.2024.141654","url":null,"abstract":"<div><div>Adsorption technology utilizing zeolites as adsorbents is a highly efficient and cost-effective method for controlling the emission of volatile organic compounds (VOCs). Herein, two hierarchical diatomite/FAU-type zeolite composites were synthesized by a seeding-assisted secondary hydrothermal growth method and high-temperature hydrothermal dealumination, respectively. The adsorption properties of the composites for VOCs, such as toluene, ethyl acetate, n-heptane, methanol and acetone, were systematically evaluated. The pseudo-second-order model provided a perfect fit to adsorption kinetics, while the Langmuir model agreed the best with the adsorption isotherms. Furthermore, Dt/USY has remarkable recycling stability even after five regeneration cycles, resulting in outstanding VOCs adsorption efficacy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141654"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357115","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
Hydrogen abstraction reactions by NH2 radicals from C3-C6 Cycloalkanes: A theoretical study C3-C6 环烷中 NH2 自由基的氢萃取反应：理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141658
Tam V.-T. Mai , O My Na , Tri Pham , Lam K. Huynh
{"title":"Hydrogen abstraction reactions by NH2 radicals from C3-C6 Cycloalkanes: A theoretical study","authors":"Tam V.-T. Mai ,&nbsp;O My Na ,&nbsp;Tri Pham ,&nbsp;Lam K. Huynh","doi":"10.1016/j.cplett.2024.141658","DOIUrl":"10.1016/j.cplett.2024.141658","url":null,"abstract":"<div><div>Amino (NH<sub>2</sub>) radicals are crucial in ammonia pyrolysis and oxidation, and their reactions in NH<sub>3</sub>-dual-fuel combustion are well-recognized. We theoretically investigated the reactions of NH<sub>2</sub> radicals with C<sub>3</sub>-C<sub>6</sub> cycloalkanes – a component type of gasoline, using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. Canonical transition state theory with corrections for hindered internal rotation and Eckart tunneling effects was employed to gain high-pressure limiting rate constants over 500 – 2000 K. Our calculated rate constant for NH<sub>2</sub> with cyclohexane matches the experimental measurement, though experimental data for other reactions are limited. The Arrhenius parameters for the studied reactions are also provided.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141658"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417561","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
Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine 关于 OH 自由基与对甲苯胺气相反应的研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141653
Tran H. Hung , Tien V. Pham
{"title":"Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine","authors":"Tran H. Hung ,&nbsp;Tien V. Pham","doi":"10.1016/j.cplett.2024.141653","DOIUrl":"10.1016/j.cplett.2024.141653","url":null,"abstract":"<div><div>The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + <sup>•</sup>OH<!--> <!-->reaction. The calculated results show that p-CH<sub>3</sub>-C<sub>6</sub>H<sub>4</sub>-<sup>•</sup>NH is the key product if <em>T</em>=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-<sup>•</sup>CH<sub>2</sub>-C<sub>6</sub>H<sub>4</sub>-NH<sub>2</sub> prevails with product yield exceeding 34 %. Compared to the C<sub>6</sub>H<sub>5</sub>NH<sub>2</sub> + <sup>•</sup>OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with <sup>•</sup>OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141653"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142320212","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 and characterization of red emissive carbon quantum dots for MB degradation 用于甲基溴降解的红色发射碳量子点的合成与表征
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141652
Shokir Khojiev , Gulmira Khojieva , Dan Chen , Jun Chen , Hemdan S.H. Mohamed , Jing Liu , Yu Li
{"title":"Synthesis and characterization of red emissive carbon quantum dots for MB degradation","authors":"Shokir Khojiev ,&nbsp;Gulmira Khojieva ,&nbsp;Dan Chen ,&nbsp;Jun Chen ,&nbsp;Hemdan S.H. Mohamed ,&nbsp;Jing Liu ,&nbsp;Yu Li","doi":"10.1016/j.cplett.2024.141652","DOIUrl":"10.1016/j.cplett.2024.141652","url":null,"abstract":"<div><div>In this study, red-emissive carbon quantum dots (R-CQDs) were synthesized using a simple, one-step solvothermal method with 1,3-naphthalenediol as the carbon source. The synthesized R-CQDs were thoroughly characterized in terms of morphology, crystallinity, functional groups, optical, and photocatalytic properties. The R-CQDs exhibited an average particle size of 5 nm, with functional groups aiding in their uniform dispersion in water. Raman spectra revealed the presence of both D and G bands, indicating successful construction of a sp<sup>2</sup> core and sp<sup>3</sup> hybridized matrix. The R-CQDs showed strong absorption at 512 nm and high emission intensity at 610 nm. Additionally, the R-CQDs demonstrated exceptional photocatalytic performance, achieving 96 % methylene blue degradation in 180 min, with a calculated rate constant of 0.0167 min<sup>−1</sup>. Their stability across different pH levels further underscores their potential as efficient photocatalysts in a variety of environmental applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141652"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417569","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
Modeling the melting temperature of semiconductor nanocrystals 半导体纳米晶体熔化温度建模
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-24 DOI: 10.1016/j.cplett.2024.141659
Hongchao Sheng , Beibei Xiao , Xiaobao Jiang
{"title":"Modeling the melting temperature of semiconductor nanocrystals","authors":"Hongchao Sheng ,&nbsp;Beibei Xiao ,&nbsp;Xiaobao Jiang","doi":"10.1016/j.cplett.2024.141659","DOIUrl":"10.1016/j.cplett.2024.141659","url":null,"abstract":"<div><div>Exploring the thermal stability of semiconductor crystals at the nanoscale is of great significance for the design, fabrication, and application of modern quantum devices. In this paper, we propose a thermodynamic model to predict the melting temperature of semiconductor nanocrystals, which is in good agreement with the experimental results of Si, Bi, CdS, and CdSe. In addition, when the size decreases, the drop of melting temperature curves tends to be synchronized with the size-dependent solid/liquid interface energy and surface stress ratio <em>γ</em><sub>sl</sub>(<em>D</em>)/<em>f</em>(<em>D</em>), which reveals the physical origin of the decrease in the melting temperature of the semiconductor nanocrystals.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141659"},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328209","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
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信