Chemical Physics最新文献_第6页

First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure 高压条件下钙钛矿含能材料晶体结构、力学热力学和电子性能的第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-30 DOI: 10.1016/j.chemphys.2025.112802

Feng Gu, Jijun Xiao

{"title":"First-principles study on crystal structure, mechanical thermodynamics, and electronic properties of perovskite energetic materials under high pressure","authors":"Feng Gu, Jijun Xiao","doi":"10.1016/j.chemphys.2025.112802","DOIUrl":"10.1016/j.chemphys.2025.112802","url":null,"abstract":"<div><div>Based on first-principles calculations, the (H<sub>2</sub>dabco)[NH<sub>2</sub>NH<sub>3</sub>(ClO<sub>4</sub>)<sub>3</sub>] (DAP-7) compound was studied in depth using the dispersion-corrected density functional theory (DFT<img>D) method, and the influence of pressure on its impact sensitivity and stability was evaluated. Analysis of the characteristic bond angles and torsion angles within the crystal revealed that at 11 GPa, the skeleton structure of the A-site cation H<sub>2</sub>dabco<sup>2+</sup> became distorted. The calculated average fractional coordinates and Euler angles of the centroids for the A-site and X-site structures structures showed that throughout the entire pressure range, the crystal only underwent a slight rotational transformation with the space group remaining unchanged. According to the first-principles band gap criterion and the trend of bandgap changes under different pressures, it was found that around 25 GPa, the decrease in the bandgap value of DAP-7 changed significantly. Additionally, the elastic constants (Cij), elastic moduli (B, E, G), and Cauchy pressure (C12-C44) all increased with increasing pressure, indicating that the rigidity and ductility of the crystal are significantly enhanced under pressure. The calculation results of intermolecular interactions showed that the largest proportion of total interaction is hydrogen bonding H⋯O(O⋯H), which decreases as pressure increases, thus leading to an increase of impact sensitivity of materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112802"},"PeriodicalIF":2.0,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231166","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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An electronic approach to understanding the kinetics of hydrogen peroxide formation 理解过氧化氢形成动力学的电子方法

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-29 DOI: 10.1016/j.chemphys.2025.112794

M.H. Ashurov , B.L. Oksengendler , N.N. Turaeva

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Enhancing photocatalytic performance for H2O2 production by constructing triazine-heptazine-based carbon nitride and coupling lignin CC bond cleavage 通过构建三嗪-七嗪基氮化碳和偶联木质素CC键裂解提高H2O2产光催化性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-29 DOI: 10.1016/j.chemphys.2025.112799

Man Liu , Jie Xu , Jihuang Zhang , Shixi Bao , Chang Ge

{"title":"Enhancing photocatalytic performance for H2O2 production by constructing triazine-heptazine-based carbon nitride and coupling lignin CC bond cleavage","authors":"Man Liu , Jie Xu , Jihuang Zhang , Shixi Bao , Chang Ge","doi":"10.1016/j.chemphys.2025.112799","DOIUrl":"10.1016/j.chemphys.2025.112799","url":null,"abstract":"<div><div>Photocatalytic H<sub>2</sub>O<sub>2</sub> production and lignin C<img>C bond cleavage have a positive effect on promoting green and sustainable development. At present, the photocatalytic efficiency of these two reactions can yet be greatly enhanced. Herein, a series of carbon nitride-based photocatalysts with triazine and heptazine units were synthesized. The ratio of triazine and heptazine units was successfully adjusted by changing the ratio of raw materials (urea and melem). When the mass ratio of urea to melem was 1:1, the synthesized photocatalyst 1 U/M-CN had the best photocatalytic performance for H<sub>2</sub>O<sub>2</sub> production. The amount of H<sub>2</sub>O<sub>2</sub> production was increased by 14 times via the addition of 1,2-diphenylethanol (Dpol, β-1 lignin model) to induce the oxidative half-reaction. Under optimal conditions, the concentration of H<sub>2</sub>O<sub>2</sub> production and the cleavage efficiency of lignin C<img>C bonds in Dpol reached 1126.1 μmol/g and 91.2 %, respectively. Mechanistic studies show that the electron transfer pathway in 1 U/M-CN follows the S-Scheme mechanism. The photocatalytic production of H<sub>2</sub>O<sub>2</sub> conforms to the indirect reaction pathway, and the photocatalytic lignin C<img>C bond cleavage follows the C<sub>β</sub> radical mechanism. This work provides a new idea for simultaneous photocatalytic H<sub>2</sub>O<sub>2</sub> production and lignin C<img>C bond cleavage by constructing triazine-heptazine-based carbon nitride photocatalysts.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112799"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144190245","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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Precise band alignment modulation in MoS2/MoSSe heterojunctions via synergistic effects of spontaneous polarization and intrinsic electric fields 基于自发极化和本征电场协同效应的MoS2/MoSSe异质结精确带对准调制

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-29 DOI: 10.1016/j.chemphys.2025.112801

Yicheng Ma, Linwei Yao, Hongyuan Zhao, Jiangni Yun, Yuchen Li

{"title":"Precise band alignment modulation in MoS2/MoSSe heterojunctions via synergistic effects of spontaneous polarization and intrinsic electric fields","authors":"Yicheng Ma, Linwei Yao, Hongyuan Zhao, Jiangni Yun, Yuchen Li","doi":"10.1016/j.chemphys.2025.112801","DOIUrl":"10.1016/j.chemphys.2025.112801","url":null,"abstract":"<div><div>With the rapid advancement of optoelectronic devices, precisely regulating interfacial charge separation and light absorption in heterostructures has become a key challenge in overcoming performance bottlenecks. Here, MoS<sub>2</sub>/MoSSe van der Waals heterostructures (vdWHs) are constructed via first-principles calculations to investigate how spontaneous polarization and built-in electric fields modulate structural stability, electronic properties, and optical characteristics. The results reveal that all configurations exhibit favorable thermodynamic stability. Notably, the intrinsic spontaneous polarization in Janus MoSSe plays a key role in determining the band alignment of MoS<sub>2</sub>/MoSSe vdWHs. When the built-in and polarization fields converge at the interface (→←), a type-II band alignment forms; when they diverge (←→), a type-I alignment emerges. Further analysis demonstrates that the unique polarization field of MoSSe significantly enhances light absorption capability, achieving an absorption coefficient of 1.64 × 10<sup>6</sup> cm<sup>−1</sup>, representing a 36 % improvement over the monolayer MoSSe. This work provides theoretical insight into the polarization-field-induced modulation of heterostructure optoelectronic performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112801"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144212888","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 principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO2 Nb-Ti共掺杂ZrO2的结构、光电、机械和热电性能第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-29 DOI: 10.1016/j.chemphys.2025.112800

Muhammad Jawad , Sikander Azam , Amin Ur Rahman , Shafaat Hussain Mirza , Adeel Mehmood , Noor ul Amin , Waqas Raza , Abdullah K. Alanazi

{"title":"First principle investigation of the structural, optoelectronic, mechanical and thermoelectric performance of Nb-Ti co-doped ZrO2","authors":"Muhammad Jawad , Sikander Azam , Amin Ur Rahman , Shafaat Hussain Mirza , Adeel Mehmood , Noor ul Amin , Waqas Raza , Abdullah K. Alanazi","doi":"10.1016/j.chemphys.2025.112800","DOIUrl":"10.1016/j.chemphys.2025.112800","url":null,"abstract":"<div><div>This study investigates the structural, optoelectronic, mechanical, and thermoelectric properties of ZrO₂ co-doped with Nb and Ti using density functional theory (DFT) with the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k code. First-principles calculations confirmed the thermal and structural stability of the doped systems, revealing a narrowing of the electronic band gap induced by Nb-Ti co-doping. Optical analysis demonstrated strong light absorption across the visible and ultraviolet spectral regions, underscoring the material's potential for optoelectronic applications. Elastic constants and mechanical parameters validated the mechanical stability and ductile behavior of the doped ZrO₂. Furthermore, thermoelectric evaluation revealed enhanced electrical conductivity and power factor in the co-doped systems compared to pristine ZrO₂, suggesting their suitability for energy-efficient cooling devices and waste-heat recovery systems. The findings highlight the synergistic role of Nb-Ti co-doping in tailoring ZrO₂’s multifunctional properties, positioning it as a cost-effective candidate for next-generation energy conversion technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112800"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144194467","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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Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering 通过载流子浓度和化学势工程提高bi₂Al₄S₈的固有热电性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-29 DOI: 10.1016/j.chemphys.2025.112778

T. Ghellab , A. Zikem , H. Baaziz , Z. Charifi

{"title":"Intrinsic thermoelectric performance enhancement of bi₂Al₄S₈ via carrier concentration and chemical potential engineering","authors":"T. Ghellab , A. Zikem , H. Baaziz , Z. Charifi","doi":"10.1016/j.chemphys.2025.112778","DOIUrl":"10.1016/j.chemphys.2025.112778","url":null,"abstract":"<div><div>This study presents a comprehensive computational analysis of the structural, electronic, optical, elastic, and thermoelectric properties of <em>Bi₂Al₄S₈</em>, a metastable tetragonal compound with promising applications in optoelectronics, photovoltaics, and thermoelectric energy conversion. Density functional theory (DFT) calculations, employing both the LDA and the mBJ potential, were used to determine the optimized structural parameters, electronic band structure, density of states, optical response, elastic constants, and thermoelectric transport coefficients. <em>Bi₂Al₄S₈</em> exhibits an indirect bandgap of 2.589 eV (LDA) and 3.234 eV (mBJ), making it suitable for photovoltaic applications. Optical property analyses reveal strong visible-light absorption, a static dielectric constant of 6, and a refractive index of 2.4, indicating its potential for efficient light-harvesting devices. The mechanical stability of <em>Bi₂Al₄S₈</em> is confirmed by its elastic constants, with a bulk modulus of 70.1896 GPa and low anisotropy.</div><div>Furthermore, thermoelectric performance evaluations indicate that Bi₂Al₄S₈ exhibits an improved thermoelectric figure of merit (ZT), increasing from 0.6412 at <em>n₀</em> = 65.7670 × 10<sup>19</sup> cm<sup>−3</sup> to 0.9524 at <em>n</em> = −29.26049 × 10<sup>21</sup> cm<sup>−3</sup> or when the chemical potential shifts from 0.20424 eV to 0.3117 eV. This enhancement is achieved through intrinsic tuning of the carrier concentration and chemical potential, without the introduction of extrinsic dopants. These findings highlight <em>Bi₂Al₄S₈</em> as a non-toxic, mechanically robust, and multifunctional material, encouraging further experimental validation and advancing its prospects for integration into next-generation renewable energy and thermoelectric technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112778"},"PeriodicalIF":2.0,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184764","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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Molecular dynamics simulations based on the diffusion interface of solid-phase Ti–Al system 基于Ti-Al固相体系扩散界面的分子动力学模拟

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-28 DOI: 10.1016/j.chemphys.2025.112797

Jianwei Zhang , Qi Zhao , Lei Zhang , Jinyun Wang , Cheng Sun

{"title":"Molecular dynamics simulations based on the diffusion interface of solid-phase Ti–Al system","authors":"Jianwei Zhang , Qi Zhao , Lei Zhang , Jinyun Wang , Cheng Sun","doi":"10.1016/j.chemphys.2025.112797","DOIUrl":"10.1016/j.chemphys.2025.112797","url":null,"abstract":"<div><div>The properties of Ti–Al alloys used in industrial applications, including their high-temperature stability and creep resistance, are primarily governed by diffusion processes. Most current studies on the interfacial diffusion of Ti–Al alloys utilize diffusion coupling techniques, which can only observe the interfacial diffusion properties at the microscopic level. Study focuses on modeling the diffusion process at the Ti–Al interface using molecular dynamics to elucidate the atomic-scale mechanism of interfacial diffusion, thereby facilitating a comprehensive understanding of diffusion and allowing the simulation to be conducted in a controlled manner. The simulation results indicate that the square of the diffusion region's thickness is proportional to time. The calculation results show that the Ti(100)//Al(0001) interface has a higher propensity for interdiffusion compared to the Ti(110)//Al(0001) interface. Moreover, the interdiffusion between Ti and Al leads to the amorphization of the Ti–Al interfacial region. The formation of TiAl<sub>3</sub> in the diffusion region was confirmed.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112797"},"PeriodicalIF":2.0,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170353","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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The photoelectric properties of 2D ZnO/black phosphorus heterostructures with different electric field 不同电场作用下二维ZnO/黑磷异质结构的光电性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-28 DOI: 10.1016/j.chemphys.2025.112780

Yanfang Zhao , Jian Lv , Yuanbin Xiao , Wei Ding , Hao Yuan , Ping Yang

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Investigating nitrogen molecule adsorption on borophene surface using reactive molecular dynamics simulation 反应分子动力学模拟研究氮分子在硼罗芬表面的吸附

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-27 DOI: 10.1016/j.chemphys.2025.112795

Mahnaz Sababkar, Masumeh Foroutan

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ZnI2/SnS2 van der Waals heterojunction: A high-efficiency direct Z-type photocatalyst for overall water-splitting predicted from first-principles calculation 从第一性原理计算预测的高效直接z型光催化剂：ni /SnS2 van der Waals异质结

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-27 DOI: 10.1016/j.chemphys.2025.112796

Yan Zhang, Shu-Zhuan Sun, Li Duan

{"title":"ZnI2/SnS2 van der Waals heterojunction: A high-efficiency direct Z-type photocatalyst for overall water-splitting predicted from first-principles calculation","authors":"Yan Zhang, Shu-Zhuan Sun, Li Duan","doi":"10.1016/j.chemphys.2025.112796","DOIUrl":"10.1016/j.chemphys.2025.112796","url":null,"abstract":"<div><div>The structural, electronic, optical and photocatalytic characteristics of ZnI<sub>2</sub>/SnS<sub>2</sub> heterojunction have been investigated utilizing first-principles calculation. The ZnI<sub>2</sub>/SnS<sub>2</sub> heterojunction is an indirect bandgap (2.08 eV) semiconductor with type-II energy band arrangement, facilitating the separation of photogenerated carriers and improving the utilization of solar energy. The charge transfer from ZnI<sub>2</sub> layer to SnS<sub>2</sub> layer is 0.031 |e| and forms a built-in electric field, which accelerates the separation of photogenerated carriers. The ZnI<sub>2</sub>/SnS<sub>2</sub> heterojunction has excellent optical properties in the visible light range with a solar-to‑hydrogen conversion efficiency of 28.7 %. The applied biaxial strain can effectively modulate the electronic structure of the ZnI<sub>2</sub>/SnS<sub>2</sub> heterojunction. The O<sub>2</sub> evolution half reaction is always taken place in the biaxial strain range from −6 % to 6 % and any pH values. While the H<sub>2</sub> evolution half reaction can be taken place in the biaxial strain range from −6 % to 6 % in acidic environment.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112796"},"PeriodicalIF":2.0,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144178686","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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