Chemical Physics Letters最新文献

Computational simulation of isobutylacetophenone hydrogenation catalyzed by metal single-superatom on graphene substrate 金属单超原子在石墨烯衬底上催化异丁苯乙酮加氢的计算模拟

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-18 DOI: 10.1016/j.cplett.2025.142250

Wenjie Liu , Jinrong Huo , Xiaobin Fan

引用次数: 0

Chalcogen-mediated band tuning, optoelectronic and transport properties of LaCuXO (X = Se, Te) Oxychalcogenides: First-principles study LaCuXO （X = Se, Te）氧硫属化合物的带调谐、光电和输运性质：第一性原理研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-18 DOI: 10.1016/j.cplett.2025.142248

Banat Gul , Safia Abdullah R Alharbi , Muhammad Salman Khan , Siti Maisarah Aziz

{"title":"Chalcogen-mediated band tuning, optoelectronic and transport properties of LaCuXO (X = Se, Te) Oxychalcogenides: First-principles study","authors":"Banat Gul , Safia Abdullah R Alharbi , Muhammad Salman Khan , Siti Maisarah Aziz","doi":"10.1016/j.cplett.2025.142248","DOIUrl":"10.1016/j.cplett.2025.142248","url":null,"abstract":"<div><div>Density functional theory (DFT) analyzes the electronic, optical, and thermoelectric properties of LaCuSeO and LaCuTeO oxychalcogenides, illustrating their multifunctional semiconductor potential. Structural optimizations confirm their tetragonal <em>P</em>4/<em>nmm</em> symmetry, with stable bonding properties impacted by the heavier, more polarizable Te atoms, which improve lattice cohesion and thermodynamic stability specifically in LaCuTeO. Direct energy band gaps at the Γ point were noticed, with better predictions via the TB-mBJ potential providing values of 1.88 eV and 1.44 eV for LaCuSeO and LaCuTeO, respectively. The valence bands are largely occupied by Cu-3d and chalcogen-p orbitals, whereas the conduction bands mostly comprise La-d states. Optical investigation reveals substantial visible-range absorption, static dielectric constants of 7.0–8.0, and refractive indices of 2.7–2.8, suggesting good transparency and light-harvesting properties. Distinct peaks in the dielectric functions and absorption spectra correspond to interband transitions, with LaCuTeO having stronger optical transitions resulting from its smaller band gap and greater polarizability. Thermoelectric study using Boltzmann transport theory shows that Seebeck coefficients rise with temperature, peaking up to 4.2 μV/K at 650 K. Electrical conductivity and electronic thermal conductivity also show temperature-dependent trends, indicating inherent semiconductor properties. At 650 K, the computed dimensionless figure of merit (ZT) of LaCuSeO and LaCuTeO peaks at 0.85 and 0.83, respectively, because of their excellent ZT and low thermal conductivity. These results highlight LaCuSeO and LaCuTeO as interesting choices for thermoelectric energy conversion, transparent electronics, and optoelectronic applications, while they have nominal band gaps, good carrier transport, and multifunctional capability in a single-phase material system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142248"},"PeriodicalIF":2.8,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331179","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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Stereodynamical control on the reaction of Cl(2P1/2) with rotationally excited H2 Cl（2P1/2）与旋转激发H2反应的立体动力学控制

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-17 DOI: 10.1016/j.cplett.2025.142246

Xiaoxi Xu , He Huang , Bayaer Buren , Maodu Chen

引用次数: 0

Crystallographic and morphological characterization of high-crystalline α-alumina nanoparticles: A comprehensive X-ray diffraction and transmission electron microscopy study 高晶α-氧化铝纳米颗粒的晶体学和形态表征：x射线衍射和透射电镜综合研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-17 DOI: 10.1016/j.cplett.2025.142245

Raton Kumar Bishwas, Md. Ashraful Alam, Shirin Akter Jahan

引用次数: 0

Theoretical investigation of kinetics and branching ratios in i/s/t-C4H9OH reactions with CH3 radical i/s/t-C4H9OH与CH3自由基反应动力学及支链比的理论研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-17 DOI: 10.1016/j.cplett.2025.142243

Trong-Nghia Nguyen , Nguyen Thi Minh Hue , Pham Van Tien

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High-performance heavy metal sensor based on GeS monolayer: A DFT-NEGF study 基于GeS单层的高性能重金属传感器：DFT-NEGF研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-16 DOI: 10.1016/j.cplett.2025.142236

Min-Qi Zhu, Xue-Feng Wang

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Green catalytic oxidation of 4-ethyltoluene to 4-methylacetophenone over modified flake micro-mesoporous TS-1 zeolite supported cobalt catalysts 改性片状微介孔TS-1沸石载钴催化剂上4-乙基甲苯绿色氧化制4-甲基苯乙酮

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-15 DOI: 10.1016/j.cplett.2025.142238

Zhimei Song , Chang Cai , Yi'ning Wang , Jinhong Li , Mei Han , Dan Fang , Nan Zhao , Jinge Wang , Lidong Chen , Yue Zhang , Jiangguo Zhang

{"title":"Green catalytic oxidation of 4-ethyltoluene to 4-methylacetophenone over modified flake micro-mesoporous TS-1 zeolite supported cobalt catalysts","authors":"Zhimei Song , Chang Cai , Yi'ning Wang , Jinhong Li , Mei Han , Dan Fang , Nan Zhao , Jinge Wang , Lidong Chen , Yue Zhang , Jiangguo Zhang","doi":"10.1016/j.cplett.2025.142238","DOIUrl":"10.1016/j.cplett.2025.142238","url":null,"abstract":"<div><div>The development of efficient catalyst for the green oxidation of 4-ethyltoluene is crucial for addressing the synthesis technology of 4-Methylacetophenone. In this paper, cobalt oxide was loaded on continuously modified flake micro-mesoporous TS-1 (FL-TS-1) zeolite by impregnation method. In a batch reactor at 60 °C, 4-ethyltoluene was oxidized using 30 wt% hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) with acetic acid as the solvent and potassium bromide as an additive. Due to the active species and shape selectivity of the catalyst, the secondary carbon atom of the ethyl group on the side chain of 4-ethyltoluene is selectively catalyzed to form the main product 4-methylacetophenone. A comprehensive investigation was conducted on the influence of various parameters on the reaction. The results showed that the FL-TS-1-TPAOH@T + S catalyst with 5 wt% cobalt loading exhibited optimal reaction activity. The morphology, pore structure and surface elements of the samples were characterized and analyzed utilizing X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet-visible spectroscopy (UV–Vis), nitrogen adsorption, and X-ray photoelectron spectroscopy (XPS). The reaction mechanism and free radical processes were discussed based on the reaction activity data.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142238"},"PeriodicalIF":2.8,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288915","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

Synergistic effect of molecularly imprinting based adsorption and photocatalysis for significantly enhanced targeted removal of norfloxacin by N-TiO2 基于分子印迹的吸附和光催化协同作用显著增强N-TiO2对诺氟沙星的靶向去除

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-13 DOI: 10.1016/j.cplett.2025.142239

Xinyi Wang , Xicheng Li , Bicheng Ji , Yaru Zhang , Lv Qian , Changzheng Wang

引用次数: 0

Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111) 从第一性原理看水在Mg（0001）上的重定向扩散：与H2O/Pd（111）的比较

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-13 DOI: 10.1016/j.cplett.2025.142241

Shuxin Shan , Jing Huang , Jibiao Li

{"title":"Reorientational water diffusion on Mg(0001) from first-principles: Comparison to H2O/Pd(111)","authors":"Shuxin Shan , Jing Huang , Jibiao Li","doi":"10.1016/j.cplett.2025.142241","DOIUrl":"10.1016/j.cplett.2025.142241","url":null,"abstract":"<div><div>Using density functional theory (DFT) calculations, we have revealed that transient water orientations on metal surfaces plays an essential role in modulating orbital competitions, coherent HOMO couplings, and vibronic couplings in atop-to-atop (ATA) diffusion. We have demonstrated that H-up mediated ATA pathways (HUP/HVP) on Mg(0001) turn out to be thermodynamically favored at low temperatures, in sharp contrast to H<sub>2</sub>O/Pd(111) in which the HOP mechanism is favored. Orientation-dependent orbital competitions observed on Pd(111) show breakdown on Mg(0001) where orbital competition of the SHD mechanism is replaced by orbital cooperation. The coherent HOMO couplings in H<sub>2</sub>O/Mg(0001) are significantly and consistently reduced as compared to H<sub>2</sub>O/Pd(111). Moreover, the coupled vibronic couplings observed in H<sub>2</sub>O/Pd(111) are unexpectedly absent in H<sub>2</sub>O/Mg(0001) due to the absence of the d-shell electrons. The surface-dependent water diffusion highlights fundamentally different orbital mechanisms in transient water-metal interactions, offering new insights into the roles of molecular orbitals in transient water bonding on metal surfaces.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142241"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322130","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

Molecular dynamics-based synergistic enhancement of electro-thermo-mechanical properties of nanocomposite aramid insulating papers 基于分子动力学的纳米复合芳纶绝缘纸电-热-机械性能协同增强研究

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-12 DOI: 10.1016/j.cplett.2025.142237

Bowen Liu, Xu Zhao, Fangcheng Lv

{"title":"Molecular dynamics-based synergistic enhancement of electro-thermo-mechanical properties of nanocomposite aramid insulating papers","authors":"Bowen Liu, Xu Zhao, Fangcheng Lv","doi":"10.1016/j.cplett.2025.142237","DOIUrl":"10.1016/j.cplett.2025.142237","url":null,"abstract":"<div><div>To address the challenge of synergistically optimizing transformer insulation paper's dielectric and thermodynamic properties, a multi-scale collaborative design method was proposed to integrate molecular dynamics simulations and wet-forming processes, thereby developing high-performance nanocomposite aramid insulation materials. Using the COMPASSIII force field, composite models of nine nanofillers (including SiO<sub>2</sub>, TiO<sub>2</sub>, and C<sub>3</sub>N<sub>4</sub>) were constructed. Through non-equilibrium molecular dynamics thermal conductivity simulations, mechanical parameter calculations, and dielectric performance analysis, SiO<sub>2</sub>, TiO<sub>2</sub>, and C<sub>3</sub>N<sub>4</sub> modified with the silane coupling agent KH570 were identified as the optimal modification systems. Experimental results demonstrate that the KH570-modified SiO<sub>2</sub> system with 15 % doping achieves a synergistic breakthrough in mechanical and dielectric properties: Tensile strength increases by 30.25 % to 9.73kN/m, and dielectric strength improves by 27.78 % to 30.31 kV/mm. The C<sub>3</sub>N<sub>4</sub> system exhibits a dielectric strength of 33.29 kV/mm at 4 % doping. The TiO<sub>2</sub> system achieves an optimal balance between mechanical and dielectric properties at 3 % doping. Simulations and process optimization validate the feasibility of nanofiller doping in achieving coordinated regulation of electrical-thermal-mechanical multi-properties in insulation paper, offering insights for designing high-voltage equipment insulation materials</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142237"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144306725","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