Chemical Physics Letters最新文献_第3页

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

引用次数: 0

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

A polarizable bond dipole model for rapid and accurate prediction of the intermolecular interaction strength of sugar-water systems 用于快速准确预测糖-水体系分子间相互作用强度的可极化键偶极子模型

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-12 DOI: 10.1016/j.cplett.2025.142230

Meng-Yao Bai, Shan-Shan Gao, Lei Wang, Xin-Ying Jiang, Zhe-Meng Wang, Qiang Hao, Li-Dong Gong, Chang-Sheng Wang

引用次数: 0

First principles calculation of optoelectronic, elastic, and thermoelectric properties of Ga2HgX4 (X = Se, Te) ternary chalcogenides Ga2HgX4 （X = Se, Te）三元硫属化合物光电、弹性和热电性质的第一性原理计算

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-12 DOI: 10.1016/j.cplett.2025.142233

Abdelhay Salah Mohamed , Banat Gul , Muhammad Salman Khan , Ghlamallah Benabdellah , Siti Maisarah Aziz , Faheem Abbas

{"title":"First principles calculation of optoelectronic, elastic, and thermoelectric properties of Ga2HgX4 (X = Se, Te) ternary chalcogenides","authors":"Abdelhay Salah Mohamed , Banat Gul , Muhammad Salman Khan , Ghlamallah Benabdellah , Siti Maisarah Aziz , Faheem Abbas","doi":"10.1016/j.cplett.2025.142233","DOIUrl":"10.1016/j.cplett.2025.142233","url":null,"abstract":"<div><div>Ga<sub>2</sub>HgX<sub>4</sub> (X = Se, Te) materials offer remarkable optoelectronic and thermoelectric features, making them intriguing options for next-generation solar energy applications. The present investigation employs first-principles calculations to study the structure, optoelectronic, elastic, and transport features of Ga<sub>2</sub>HgSe<sub>4</sub> and Ga<sub>2</sub>HgTe<sub>4</sub>. The study reveals an effective and stable crystal structure, as indicated by the computed formation and cohesive energy values, with direct energy gap values of 1.88 eV and 1.38 eV for Ga<sub>2</sub>HgSe<sub>4</sub> and Ga<sub>2</sub>HgTe<sub>4</sub>, respectively, which renders these ideal for productive light absorption in the visible range. Optical features, including high absorption coefficients and dielectric constants, support their use as absorber materials in photovoltaic devices. The Boltzmann transport theory demonstrates high carrier mobility and thermopower. This study demonstrates their promising multifunctional materials that have high photovoltaic efficiency and outstanding thermoelectric performance, enabling their incorporation into green solar energy alternatives.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142233"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280975","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

Preparation of mag-LDO composite materials for the adsorption of tetracycline hydrochloride 镁- ldo复合材料吸附盐酸四环素的制备

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-12 DOI: 10.1016/j.cplett.2025.142235

Changhui Li , Ruqin Gao , Zhuohang Wang , Jianling He , Zhaoyang Wu , Xiaofei Hao , Yiping Guo

{"title":"Preparation of mag-LDO composite materials for the adsorption of tetracycline hydrochloride","authors":"Changhui Li , Ruqin Gao , Zhuohang Wang , Jianling He , Zhaoyang Wu , Xiaofei Hao , Yiping Guo","doi":"10.1016/j.cplett.2025.142235","DOIUrl":"10.1016/j.cplett.2025.142235","url":null,"abstract":"<div><div>Magnetically modified nanocrystalline magnesium‑aluminum carbonate hydrotalcite (mag-LDO) was prepared with a co-precipitation method by using ferric chloride and ferrous sulfate as raw materials, and LDO prepared by high-temperature calcination of LDH as a carrier. The structure and properties were characterized by XRD, FT-IR, TEM, BET, VSM, and other modern test methods. Utilizing tetracycline hydrochloride (TCH) as the focal pollutant，the optimal conditions for removing the TCH solution by mag-LDO were analyzed, and a kinetic study was conducted to investigate the adsorption mechanism of mag-LDO on the TCH solution. The result shows that; mag-LDO is a polyphase crystal structure of hydrotalcite and ferric oxide, with a specific surface area of 191.848 m<sup>2</sup>/g, a pore volume of 0.504 cm<sup>3</sup>/g, and a pore size distribution of 2–10 nm. The adsorption process of mag-LDO on TCH is consistent with the quasi-second-order kinetic model, which can be used to simulate the adsorption process of mag-LDO on the TCH solution (<em>R</em><sup>2</sup> = 0.992). The process of TCH adsorption onto mag-LDO is characterized by heterogeneous diffusion, which is controlled by the reaction rate and the diffusion factor. At 35 °C, mag-LDO exhibits an equilibrium adsorption capacity of 400.79 mg/g for tetracycline (TC)</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142235"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144321473","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

Controlled formation and structural transformation of porous 2D lattices from TBPS on surface 表面TBPS控制多孔二维晶格的形成和结构转变

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-11 DOI: 10.1016/j.cplett.2025.142232

Binghuang Zhong , Changgang Xu , Wenjie Ji , Tianming Lu , Mingzhi Zhang , Xiaoqing Liu , Mingming Fu , Yan Lu , Shen Wei , Li Wang , Zhongping Wang

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A self-consistent analysis of cluster morphology in supercritical carbon dioxide from Small Angle X-ray Scattering 小角x射线散射对超临界二氧化碳中团簇形态的自洽分析

IF 2.8 3区化学

Chemical Physics Letters Pub Date : 2025-06-09 DOI: 10.1016/j.cplett.2025.142190

Priyanka Muhunthan , Arijit Majumdar , Khaled Younes , Guillaume Vignat , Haoyuan Li , Ivan Rajkovic , Thomas Weiss , Dimosthenis Sokaras , Matthias Ihme

引用次数: 0