Chemical Physics Letters最新文献_第9页

First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-07 DOI: 10.1016/j.cplett.2025.141930

Kun Wang , Xudong Zhang , Feng Wang

{"title":"First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides","authors":"Kun Wang , Xudong Zhang , Feng Wang","doi":"10.1016/j.cplett.2025.141930","DOIUrl":"10.1016/j.cplett.2025.141930","url":null,"abstract":"<div><div>Al-Ti-N nitrides have drawn much more interest in recent years. The study used first-principles calculations within density functional theory (DFT) to investigate the physical properties of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides. We demonstrated the thermodynamic stability and mechanical stability of AlTi4N3, AlTi2N, AlTi3N and Al2Ti3N2 by the formation enthalpies and elastic constants. According to Poisson's ratio, AlTi3N (0.387) and Al2Ti3N2 (0.307) are ductile, AlTi2N (0.236) and AlTi4N3 (0.135) are brittle. The most anisotropic phase is AlTi4N3, as evidenced by the two-dimensional projection of bulk, shear and Young's modulus and the 3D surface structures. The anisotropy order is as follows: AlTi4N3 > AlTi3N > Al2Ti3N2 > AlTi2N. The hardness of AlTi2N is 15.74GPa, which is the highest among the four nitrides. The hardness of AlTi3N is the lowest, which is 2.38 GPa. Moreover, from the Debye temperature, AlTi2N has the highest Debye temperature, indicating the strongest bond strength and highest hardness. The Gibbs free energy of the material is negatively correlated with temperature. Among these nitrides, Al2Ti3N2 has the smallest Gibbs free energy and has excellent formation ability.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141930"},"PeriodicalIF":2.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394105","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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Retraction Notice to “Implementation of modified Buongiorno's Model for the investigation of chemically reacting rGO- Fe3O4-TiO2-H2O Ternary nanofluid jet flow in the presence of bio-active mixers” [Chemical Physics Letters 786 (2022) 139194]

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-06 DOI: 10.1016/j.cplett.2025.141921

V. Puneeth , Rajeev Anandika , S. Manjunatha , Muhammad Ijaz Khan , M. Imran Khan , Ali Althobaiti , Ahmed M. Galal

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Planar and spatial distribution of divacancies in bilayer graphene: A systematic DFT investigation

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-06 DOI: 10.1016/j.cplett.2025.141946

Amir Hossein Aghaii , Hamed Shooshtari Gugtapeh , Abdolreza Simchi

{"title":"Planar and spatial distribution of divacancies in bilayer graphene: A systematic DFT investigation","authors":"Amir Hossein Aghaii , Hamed Shooshtari Gugtapeh , Abdolreza Simchi","doi":"10.1016/j.cplett.2025.141946","DOIUrl":"10.1016/j.cplett.2025.141946","url":null,"abstract":"<div><div>Graphene has attracted significant attention due to its extraordinary properties and wide-ranging applications, from energy storage materials to advanced electronic devices. Vacancies, which arise naturally during synthesis or under operational conditions, play a crucial role in modulating graphene's structural and electronic characteristics. In this study, we employ systematic Density Functional Theory (DFT) calculations to investigate the planar and spatial dynamics of divacancies in graphene. Our findings reveal that planar DVs within the same layer exhibit an energetically favorable interaction at distances below 4.3 Å, indicating an attractive stabilization effect. Beyond this distance, DVs behave as isolated defects with negligible mutual interaction. Meanwhile, spatial DVs located on adjacent layers demonstrate no detectable interaction, regardless of separation distance, emphasizing their independent nature. These findings illuminate that the system's energy is highly dependent on the positioning and spacing of DVs, offering new perspectives for a deeper understanding of graphene's properties and optimizing its applications in catalysts and energy storage devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141946"},"PeriodicalIF":2.8,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388446","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}

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Thermal stability of CuCr1-xZrxSe2 with x ≤ 0.2

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-05 DOI: 10.1016/j.cplett.2025.141942

A.S. Shkvarin , M.S. Postnikov , E.A. Suslov , S.V. Sumnikov , A.N. Titov

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Master equation modelling of nonequilibrium chemistry in stellar outflows II. Accounting for detailed balance

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-05 DOI: 10.1016/j.cplett.2025.141943

Nicholas J.B. Green , John M.C. Plane , Struan H. Robertson

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Enhanced hydrogen storage in K and Na decorated DHP-graphene monolayer: DFT and GCMC study

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-05 DOI: 10.1016/j.cplett.2025.141932

Qing Wang , Huilin Sun , Qingyu Li , Xiao Yang , Wei Chen , Jing Yan , Yanfeng Lyu , Gang Yan , Huaihong Zhao , Zhaoshun Meng , Zhihong Yang , Yunhui Wang

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Effects of K- or Ge-additions to formamidinium-based perovskite crystals on electronic structures and photovoltaic properties

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-04 DOI: 10.1016/j.cplett.2025.141937

Ryo Sobajima , Takeo Oku , Riku Okumura , Iori Ono , Atsushi Suzuki , Tomoharu Tachikawa , Tomoya Hasegawa , Sakiko Fukunishi

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Construction of WO3@Ni/Cr-LDHs Z-scheme heterojunction and photocatalytic degradation of norfloxacin

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-03 DOI: 10.1016/j.cplett.2025.141904

Xinyao Wang , Shaofen Zhao , Wei Shi , Jiangli Sun , Zheming Ni , Shengjie Xia

{"title":"Construction of WO3@Ni/Cr-LDHs Z-scheme heterojunction and photocatalytic degradation of norfloxacin","authors":"Xinyao Wang , Shaofen Zhao , Wei Shi , Jiangli Sun , Zheming Ni , Shengjie Xia","doi":"10.1016/j.cplett.2025.141904","DOIUrl":"10.1016/j.cplett.2025.141904","url":null,"abstract":"<div><div>In this study, WO3@NiCr-LDHs Z-scheme heterojunctions have been synthesised for the photodegradation of NOR. A comprehensive investigation was conducted into the effects of the Ni/Cr ratio, catalyst dosage, norfloxacin concentration, temperature and pH of the aqueous environment on the degradation activity of the composites. Furthermore, the stability and reusability of the catalyst after the reaction were discussed. The structural composition and morphological features of the materials were characterised by XRD, SEM and TEM, and the photoelectric properties of the heterojunctions were investigated by photoluminescence spectroscopy and UV–vis diffuse reflectance spectroscopy. The experimental findings demonstrated that a quantity of 15 mg of WO3@NiCr-LDHs in conjunction with 50 ml of a 10 mg/L norfloxacin solution in an aqueous environment at a temperature of 20°C and a pH of 7, resulted in 86.01 % of the material being degraded after 120 min of light irradiation. This value was found to be 2.75 and 1.23 times higher than that of WO3 and LDHs, respectively. Kinetic and thermodynamic analyses indicated that the catalyst amount and temperature were the predominant factors influencing the photodegradation process. The efficient photodegradation is attributable to the built-in electric field produced by the Z-scheme heterojunction, which promotes the separation of photogenerated electron holes, allowing more electrons to be converted into free radicals to work with the holes in the degradation of NOR.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141904"},"PeriodicalIF":2.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143238940","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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A novel electrochemical sensor for vitamin D3 detection in real samples using NiNPs-ZIF-8-modified electrode

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-03 DOI: 10.1016/j.cplett.2025.141936

Konda Bindu , Tummala Anusha , Pradeep Kumar Brahman

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The substituent effect on the ESIPT and antioxidant activity of dual proton-transfer-site salicylaldehyde azine derivatives

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-02-03 DOI: 10.1016/j.cplett.2025.141933

Guangxiong Hu , Meilin Guo , Qi Li , Jing Zhao , Lanyi Zhang , Jin Yang , Hang Yin , Jianhui Han , Ying Shi

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