Chemical Physics Letters最新文献_第2页

To bond or not to bond – What if the temperature is the question?

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-23 DOI: 10.1016/j.cplett.2025.142052

Sofia Zaman , Andras Bodi , Paul M. Mayer

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Carbon quantum dots-modified TiO2 nanoparticles for antibacterial applications

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-23 DOI: 10.1016/j.cplett.2025.142055

Honghui Guo , Jie Zhang , Jian Gao , Ziyu Liang , Wei Li , Hong Yan , Ruijie Guo , Huifang Wang

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Exploring the role of vacancy defects in the spin and thermoelectric properties of 2H-ZSiCNR-1H nanoribbons

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-22 DOI: 10.1016/j.cplett.2025.142045

Somaye Esteki, Rouhollah Farghadan

{"title":"Exploring the role of vacancy defects in the spin and thermoelectric properties of 2H-ZSiCNR-1H nanoribbons","authors":"Somaye Esteki, Rouhollah Farghadan","doi":"10.1016/j.cplett.2025.142045","DOIUrl":"10.1016/j.cplett.2025.142045","url":null,"abstract":"<div><div>This paper presents a comprehensive investigation into the effects of spin transport, thermal conductivity, and the Seebeck coefficient in the ferromagnetic phase of asymmetrically hydrogenated zigzag silicon carbide nanoribbons (2H-ZSiCNR-1H) with vacancy defects. Using density functional theory combined with the Landauer–Büttiker formalism, we explore how vacancy defects – ranging from the edge to the center of the nanoribbon – affect the spin-semiconducting and thermoelectric behaviors. While the spin-conserved gap and band structure for spin-up and spin-down electrons and holes exhibit significant differences, this asymmetry in the band structures and, ultimately, the transmission coefficient facilitates the generation of distinct thermal currents and spin-Seebeck coefficients (SSC) in these asymmetrically hydrogenated nanostructures. Furthermore, the presence and spatial arrangement of vacancy defects within the nanoribbon significantly impact the band structure, resulting in variations in spin current values, threshold temperatures, and SSC. In certain configurations, these defects can even induce negative differential thermoelectric resistance. Notably, the maximum SSC for defected structures reaches 1.6 mV/K for spin-up electrons, underscoring the potential of defect engineering in optimizing the thermoelectric and spintronic properties of 2H-ZSiCNR-1H nanoribbons for advanced applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142045"},"PeriodicalIF":2.8,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682300","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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Microwave spectrum and molecular structure calculations for a butadiene iron tricarbonyl–water complex

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-22 DOI: 10.1016/j.cplett.2025.142046

Rhett P. Hill, Andrew J. Dull, Myla G. Gonzalez, Lily I. Jensen, Adam M. Daly, Stephen G. Kukolich

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DFT study of small gas molecules (C2H2, CH4, CO and H2) adsorbed on Au, Ag-doped ZnO monolayer

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-21 DOI: 10.1016/j.cplett.2025.142043

Qing An , Juan Li , Jian Peng , Lan Hu

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Size-dependent catalytic activation energy of Pt nanocrystals

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-18 DOI: 10.1016/j.cplett.2025.142033

Ruiyi Fu , Feng Zhou , Hongxiang Si , Beibei Xiao , Xiaobao Jiang

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Enhanced detection of ammonia (NH3) using a TiO2/PANI/GO composite for real-time environmental monitoring

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-14 DOI: 10.1016/j.cplett.2025.142044

H.M. Ragab , N.S. Diab , Ghadah Mohammad Aleid , Rosilah Ab Aziz , M.O. Farea , N. Yusof , Maamon A. Farea

{"title":"Enhanced detection of ammonia (NH3) using a TiO2/PANI/GO composite for real-time environmental monitoring","authors":"H.M. Ragab , N.S. Diab , Ghadah Mohammad Aleid , Rosilah Ab Aziz , M.O. Farea , N. Yusof , Maamon A. Farea","doi":"10.1016/j.cplett.2025.142044","DOIUrl":"10.1016/j.cplett.2025.142044","url":null,"abstract":"<div><div>Developing robust, effective, and sensitive gas sensors is essential for industrial and environmental monitoring. In this study, we report a nanocomposite-based gas sensor comprising TiO<sub>2</sub>, polyaniline (PANI), and graphene oxide (GO), which exhibits exceptional NH<sub>3</sub> sensing performance. Incorporating TiO<sub>2</sub> and GO into the PANI matrix greatly improved the sensor's sensitivity, response/recovery times, and selectivity at room temperature. Morphological and structural analyses using FESEM, XRD, Raman, and FTIR confirmed the successful integration of these materials, highlighting their synergistic effects. The TiO<sub>2</sub>/PANI/GO composite achieved a remarkable sensitivity of 96 % at 100 ppm NH<sub>3</sub> with response and recovery times of 124 s and 102 s, respectively, outperforming previously reported NH<sub>3₃</sub> sensors. Moreover, the composite demonstrated excellent stability over 50 days and high selectivity toward NH<sub>3</sub> against interfering gases, including NO<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, and CO. These results underscore the potential of TiO<sub>2</sub>/PANI/GO as a robust candidate for real-time gas sensing applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142044"},"PeriodicalIF":2.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642166","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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First-principles machine-learning study of infrared spectra of methane under extreme pressure and temperature conditions

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-14 DOI: 10.1016/j.cplett.2025.142036

Gengxin Liu , Jiajia Huang , Rui Hou , Ding Pan

引用次数: 0

A theoretical insight on the exergonic mechanism for Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) 关于六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）外显机理的理论见解

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-13 DOI: 10.1016/j.cplett.2025.142041

Yinhua Ma , Zhiyang Chen , Nan Wang , Fangjian Shang , Meiheng Lv , Huaxin Liu , Runze Liu , Jianyong Liu

{"title":"A theoretical insight on the exergonic mechanism for Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)","authors":"Yinhua Ma , Zhiyang Chen , Nan Wang , Fangjian Shang , Meiheng Lv , Huaxin Liu , Runze Liu , Jianyong Liu","doi":"10.1016/j.cplett.2025.142041","DOIUrl":"10.1016/j.cplett.2025.142041","url":null,"abstract":"<div><div>Cyclic nitramine hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a crucial energetic compound widely used in military applications. The thermal decomposition mechanism has attracted considerable interest because of its significance in understanding the sensitivity mechanism of cyclic nitramine materials. While numerous studies of RDX decomposition have focused on the initial unimolecular decomposition and the final products, the exergonic behaviors that could cause reaction growth have garnered limited attention. To gain a clear understanding of the exergonic mechanism during the decomposition of RDX, we performed a theoretical investigation of both unimolecular and bimolecular reactions using density functional theory (DFT). The results indicate that bimolecular reactions play an important role for RDX decomposition. The initial primary small molecule NO<sub>2</sub>, acts as a reactive catalyst that triggers the autocatalysis process, facilitating the decomposition of RDX. The main exothermic reactions are the NO<sub>2</sub>-autocatalysis reaction and hydrogen abstraction reaction by hydroxyl radicals (OH•). A “reaction loop” is identified that features favorable, exothermic interactions between RDX and the initial reactive species NO<sub>2</sub>, HONO, OH•, and NO. This loop accumulates energy and results in the formation of final products such as <em>s</em>-triazine (TAZ) and H<sub>2</sub>O.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142041"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628734","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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Hydrothermal synthesis of NiCo2O4 Nanorods: A promising electrode material for supercapacitors with enhanced capacitance and stability

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-03-13 DOI: 10.1016/j.cplett.2025.142028

S. Savithri , P. Remya , S. Vanitharaj , S. Selvakumar , P. Krishnan , S. Sudharthini , V. Prasanna Venkatesh , R. Balaji , R. Nithya

{"title":"Hydrothermal synthesis of NiCo2O4 Nanorods: A promising electrode material for supercapacitors with enhanced capacitance and stability","authors":"S. Savithri , P. Remya , S. Vanitharaj , S. Selvakumar , P. Krishnan , S. Sudharthini , V. Prasanna Venkatesh , R. Balaji , R. Nithya","doi":"10.1016/j.cplett.2025.142028","DOIUrl":"10.1016/j.cplett.2025.142028","url":null,"abstract":"<div><div>NiCo₂O₄ nanorods were successfully synthesized via a cost-effective hydrothermal method and calcined at 400 °C for 3 h, exhibiting a highly crystalline structure with a 23 nm average crystallite size. FT-IR spectra confirmed Ni<img>O and Co<img>O bond coordination, while FE-SEM revealed an aggregated porous nanorod morphology. EDS analysis verified the presence of Ni, Co, and O elements. Electrochemical studies showed a high specific capacitance (Cs) of 475 F g<sup>−1</sup> at 10 mV s<sup>−1</sup> scan rate, with a Cs of 435 F g<sup>−1</sup> at 1 A g<sup>−1</sup>. Galvanostatic charge-discharge (GCD) analysis indicated a diffusion-controlled energy storage mechanism. Compared to MnCo₂O₄ nanocluster electrodes, NiCo₂O₄ nanorods exhibited superior electrochemical performance, with lower charge transfer resistance (Rct) as shown in Nyquist plots, attributed to their porous microstructure and large surface area. Additionally, the NiCo₂O₄ electrode demonstrated an 83.04 % capacitance retention after 5000 cycles, outperforming the 77.63 % retention of MnCo₂O₄ electrodes, confirming its potential as an efficient supercapacitor electrode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142028"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682299","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