Chemical Physics Letters最新文献

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Pd-Adsorbing CrS2 monolayer as sensing material for detecting CO, C2H2, and C2H4 in dissolved gases: A first-principles study 钯吸附 CrS2 单层作为检测溶解气体中 CO、C2H2 和 C2H4 的传感材料：第一原理研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141700

Hongwei Ding, Zengming Qin, XuZhou Sun, BaoKu Wang, Feng Wang

This study employs density functional theory to initially examine the adsorption characteristics of Pd atom on CrS₂ monolayer (termed Pd@CrS₂). Subsequently, the adsorption capabilities of Pd@CrS₂ monolayer for CO, C₂H₂, and C₂H₄ are simulated to assess its prospects for dissolved gas detection. Stable adsorption of Pd atoms onto the CrS₂ monolayer atop Cr atoms is observed with a binding energy of −2.69 eV. Pd@CrS₂ exhibits chemisorption towards CO, C₂H₂, and C₂H₄ with respective adsorption energies of −1.49, −1.13, and −1.22 eV. The band structure and density of states analysis indicate significant alterations in the electronic properties of CrS₂ upon Pd adsorption and upon exposure to the gases. The bandgap of Pd@CrS₂ is modified by −29.6 %, −24.7 %, and −27.1 % after CO, C₂H₂, and C₂H₄ adsorption, corresponding to highly sensitive detection responses of −99.6 %, −98.9 %, and −99.3 %. The research highlights the gas sensing capabilities of Pd@CrS₂ monolayers for monitoring the operational status in dissolved gas analysis, showcasing the promising application potential of CrS₂.

本研究采用密度泛函理论初步研究了 Pd 原子在 CrS2 单层（称为 Pd@CrS2）上的吸附特性。随后，模拟了 Pd@CrS2 单层对 CO、C2H2 和 C2H4 的吸附能力，以评估其在溶解气体检测方面的前景。在 Cr 原子上的 CrS2 单层上观察到钯原子的稳定吸附，其结合能为 -2.69 eV。Pd@CrS2 对 CO、C2H2 和 C2H4 具有化学吸附作用，吸附能分别为-1.49、-1.13 和-1.22 eV。带状结构和态密度分析表明，CrS2 在吸附钯和暴露于气体后，其电子特性发生了显著变化。吸附 CO、C2H2 和 C2H4 后，Pd@CrS2 的带隙分别改变了 -29.6%、-24.7% 和 -27.1%，相应的高灵敏度检测响应为 -99.6%、-98.9% 和 -99.3%。该研究强调了 Pd@CrS2 单层在溶解气体分析中监测运行状态的气体传感能力，展示了 CrS2 的巨大应用潜力。

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引用次数: 0

Temperature-dependent electrochemical performance of CuS as electrode material for supercapacitor application 用作超级电容器电极材料的 CuS 的电化学性能与温度有关

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141717

Kajal Samdhyan , Prakash Chand , Hardeep Anand

In this work, we synthesize copper sulfide as electrode materials using hydrothermal technique at different temperatures. The electrochemical performance of copper sulfide electrode in 3-electrode systems using 2 M KOH electrolyte is thoroughly studied using electrochemical techniques such as CV, GCD and EIS. The sample synthesized at 160 °C demonstrates that it has a specific capacitance of 232.5F/g at a charge–discharge current density of 1 A/g, maintains cyclic stability of 72.57 % during 500 GCD cycles at 5 A/g, highlighting its potential for supercapacitors applications. The results demonstrate that temperature significantly alters the electrochemical properties of the CuS.

在这项研究中，我们采用水热技术在不同温度下合成了硫化铜电极材料。利用 CV、GCD 和 EIS 等电化学技术，深入研究了硫化铜电极在使用 2 M KOH 电解液的三电极系统中的电化学性能。在 160 °C 下合成的样品在充放电电流密度为 1 A/g 时的比电容为 232.5F/g，在 5 A/g 的条件下进行 500 次 GCD 循环时保持了 72.57% 的循环稳定性，凸显了其在超级电容器应用方面的潜力。结果表明，温度会明显改变 CuS 的电化学特性。

引用次数: 0

Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations 两种γ-内酰胺衍生物的结构-性质关系：赫斯菲尔德表面分析、DFT 和分子动力学模拟

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141725

Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar

Complete structural and non-covalent interactions of 2a and 2b are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of non-covalent interactions of 2a and 2b. Fingerprint plots recognize the major contribution of H^…H contacts in 2a and 2b. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in 2a and 4.264 eV in 2b. Docking studies predicted that 2a and 2b have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.

通过单晶 X 射线衍射和计算研究，考察了 2a 和 2b 的完整结构和非共价相互作用。Hirshfeld 表面分析表明，2a 和 2b 的非共价相互作用的相对贡献存在差异。指纹图谱显示了 2a 和 2b 中 H...H 接触的主要作用。使用隐式溶解模型的密度泛函理论发现，2a 和 2b 的前沿分子轨道能隙分别为 4.624 eV 和 4.264 eV。对接研究预测 2a 和 2b 具有针对人类拓扑异构酶 II Alpha 的合适结构，这一点通过 MM/GBSA 和 MDSs 研究得到了进一步验证。

引用次数: 0

Effect of magnesium doping on the structure, optical properties and photocatalytic efficiency of ZnO nanostructures deposited by atmospheric pressure MOCVD 镁掺杂对常压 MOCVD 沉积的氧化锌纳米结构的结构、光学特性和光催化效率的影响

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141720

Arsenii Ievtushenko , Vitalii Karpyna , Liliia Myroniuk , Denys Myroniuk , Larisa Petrosian , Olena Olifan , Oleksandr Kolomys , Victor Strelchuk

ZnO nanostructures doped by magnesium impurity were grown on Si substrates by atmospheric pressure MOCVD deposition using Zn and Mg acetylacetonates as initial precursors. XRD patterns confirm the successful incorporation of Mg ions into ZnO lattice. Room-temperature photoluminescence spectra of Mg-doped ZnO nanostructures demonstrate near-band edge emission and visible deep-level emission with ratios 2.9, 1.3 and 0.3 correspondingly for 1, 2.4 and 5.7 at. % of Mg in ZnO nanostructures. Raman measurements showed decreasing in intensity for ZnO modes with increasing Mg content. The best photodegradation rate constant was observed for ZnO NS with 2.4 at. % of Mg.

以锌和镁乙酰丙酮酸盐为初始前驱体，通过常压 MOCVD 沉积法在硅基底上生长了掺杂镁杂质的氧化锌纳米结构。XRD 图谱证实镁离子成功地掺入了氧化锌晶格中。掺镁氧化锌纳米结构的室温光致发光光谱显示了近带边缘发射和可见深层发射，镁在氧化锌中的含量分别为 1、2.4 和 5.7 at.氧化锌纳米结构中的镁含量分别为 1、2.4 和 5.7%时，近带边缘发射和可见深层发射的比率分别为 2.9、1.3 和 0.3。拉曼测量结果表明，随着镁含量的增加，氧化锌模式的强度也在下降。镁含量为 2.4 at.%的 ZnO NS 的光降解速率常数最佳。

引用次数: 0

Lead-Free CsBi3I10 Thin-Film flexible photodetectors with enhanced performance for broad spectral response 无铅 CsBi3I10 薄膜柔性光电探测器可提高宽光谱响应性能

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141723

Yuhao Kuang , Desheng Ni , Yi Zhang , Lijuan Wang , Bin Zou , Guling Zhang , Chengcheng Qin , Keliang Duan , Wenzhong Wang , Chuanbo Li , Honglian Guo , Qing Zhou

By employing a hot spin-coating method, CsBi₃I₁₀ thin-film photodetector was fabricated onto flexible PET substrate. The resulting nontoxic photodetector demonstrated exceptional optoelectronic performance, featuring an I_light/I_dark ratio of 1.8 × 10³, a responsivity of 18.3 mA/W and a detectivity of 2.95 × 10⁸ Jones. It also showed a broad spectral response and maintained consistent performance after 506 light switching cycles and 1000 bending cycles. The dynamic imaging capability of the device was further validated, illustrating its potential for diverse applications. This work pioneers the application of CsBi₃I₁₀ perovskite thin-film in flexible photodetectors, offering a green, stable and high-performance solution for next-generation optoelectronic devices.

通过热旋镀方法，在柔性 PET 衬底上制造出了铯铋 3I10 薄膜光电探测器。所制备的无毒光电探测器表现出卓越的光电性能，Ilight/Idark 比值为 1.8 × 103，响应率为 18.3 mA/W，探测率为 2.95 × 108 Jones。它还显示出宽光谱响应，并在 506 次光切换周期和 1000 次弯曲周期后保持性能稳定。该装置的动态成像能力得到了进一步验证，显示了其在各种应用中的潜力。这项工作开创了铯铋3I10包晶薄膜在柔性光电探测器中的应用，为下一代光电器件提供了一种绿色、稳定和高性能的解决方案。

引用次数: 0

Machine learning approach for predicting high JSC donor molecules in fullerene-typed organic solar cells 预测富勒烯型有机太阳能电池中高 JSC 供体分子的机器学习方法

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-23 DOI: 10.1016/j.cplett.2024.141719

Yumi Morishita , Misato Yarimizu , Masanori Kaneko , Azusa Muraoka

This study aimed to identify donor molecules that enhance the J_SC in fullerene-type organic thin-film solar cells using materials informatics. After performing principal component analysis and Random Forest for feature selection, LASSO and Ridge regressions and SVR were developed. A genetic algorithm generated 250 new donor molecules, and SVR predicted that (i) 4H-cyclopentadithiophene, (ii) fluorine-containing structures, and (iii) C = O groups adjacent to thiophenes improve the J_SC.

本研究旨在利用材料信息学确定可增强富勒烯型有机薄膜太阳能电池中JSC的供体分子。在进行主成分分析和随机森林特征选择后，开发了 LASSO 和 Ridge 回归以及 SVR。遗传算法生成了 250 种新的供体分子，SVR 预测：(i) 4H-环戊二烯噻吩；(ii) 含氟结构；(iii) 毗邻噻吩的 C = O 基团可改善 JSC。

引用次数: 0

Au, Ag, Pb, Pt −doped MoTe2 monolayer as a novel sensor for dissolved gases (CH4, and C2H2): A first-principles study 掺杂金、银、铅、铂的 MoTe2 单层作为溶解气体（CH4 和 C2H2）的新型传感器：第一原理研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-22 DOI: 10.1016/j.cplett.2024.141710

Miao Tang, YaQiong Li, Xiaolan Yang

In this study, C₂H₂ and CH₄ gas molecules adsorption on intrinsic MoTe₂ and Au, Ag, Pb, Pt doped MoTe₂ by density functional theory (DFT). The adsorption energy, bond length, charge transfer, PDOS and work function are calculated, it can be proved that Ag-MoTe₂ have excellent C₂H₂ and CH₄ adsorption performance than Au-MoTe₂, Pb-MoTe₂ and Pt-MoTe₂. However, C₂H₂ gas molecule can be chemisorbed onto the doped Ag in the modified MoTe₂ with a high adsorption energy of 0.923 eV, capturing approximately 0.65 e from the sensing material. Ag-MoTe₂ has the better C₂H₂ and CH₄ adsorption performance than Au-MoTe₂, Pb-MoTe₂ and Pt-MoTe₂, as evidenced by the strong overlap of the s, p, d orbitals and the significant reduction of the energy gap from the PDOS. Therefore, suggesting that the Ag-MoTe₂ could have potential application in the capture and dissociation of C₂H₂ and CH₄.

本研究通过密度泛函理论（DFT）研究了本征MoTe2和掺杂Au、Ag、Pb、Pt的MoTe2对C2H2和CH4气体分子的吸附。通过计算吸附能、键长、电荷转移、PDOS 和功函数，可以证明与 Au-MoTe2、Pb-MoTe2 和 Pt-MoTe2 相比，Ag-MoTe2 具有优异的 C2H2 和 CH4 吸附性能。然而，C2H2 气体分子能以 0.923 eV 的高吸附能化学吸附在改性 MoTe2 中的掺杂 Ag 上，从传感材料中捕获约 0.65 e。与 Au-MoTe2、Pb-MoTe2 和 Pt-MoTe2 相比，Ag-MoTe2 具有更好的 C2H2 和 CH4 吸附性能，这体现在 s、p、d 轨道的强烈重叠以及 PDOS 能隙的显著降低。因此，Ag-MoTe2 有可能应用于 C2H2 和 CH4 的捕获和解离。

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引用次数: 0

Both edge substitution effects on thermal conductivity of armchair graphene nanoribbons under tensile strain: From equilibrium molecular dynamics simulations 边缘置换对拉伸应变下扶手石墨烯纳米带热导率的影响：来自平衡分子动力学模拟

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-22 DOI: 10.1016/j.cplett.2024.141716

Kyong-Hui Ryu, Nam-Chol Ri, Jong-Chol Kim, Su-Il Ri

Thermal conductivity and phonon spectra change of graphene nanoribbon as function of both side edges substitution and strain is investigated using equilibrium molecular dynamics. Under small strain, the edge’s partial substitution by graphane plays effect role to change the phonon mode of GNR. Under large tensile strain, reduction ratio of thermal conductivity is the largest in case of fluorographane hybrid and the smallest in case of graphane hybrid. Especially, under 16 % strain, the thermal conductivity of GNR is reduced until 13 % by edges substitution of graphane. The phonon spectra shift peaks towards low frequency at high frequency range (>50 THz).

利用平衡分子动力学研究了石墨烯纳米带的热导率和声子谱随两侧边缘替代和应变的变化。在小应变下，边缘部分被石墨烷取代对改变 GNR 的声子模式起到了作用。在大的拉伸应变下，氟碳杂化物的热导率降低率最大，而石墨杂化物的热导率降低率最小。特别是在 16% 的应变下，GNR 的热导率因石墨烷的边缘替代而降低至 13%。在高频范围（50 太赫兹）内，声子光谱的峰值向低频移动。

引用次数: 0

In situ synthesis and deposition of palladium nanoparticles on gas diffusion layers via gamma radiolysis for cathode electrodes in proton exchange membrane fuel cells 通过伽马辐射在气体扩散层上原位合成和沉积钯纳米粒子，用于质子交换膜燃料电池的阴极电极

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-20 DOI: 10.1016/j.cplett.2024.141699

Kok-Seng Leong , Thye-Foo Choo , Nur Ubaidah Saidin , Nurazila Mat Zali , Norhazirah Azhar , Mohd Shahbudin Masdar

This study investigates gamma radiolysis technique for synthesising and depositing palladium (Pd) nanoparticles on gas diffusion layers (GDLs). The Pd-coated GDLs were then used to fabricate MEAs, which were evaluated for their single-cell performance. The fabricated PEMFCs with Pd-loaded GDLs successfully generated potential and produced electricity, with the PEMFC with a Pd-loaded GDL prepared using a 0.05 M Pd precursor solution and 50 KGy dose achieved performances comparable to the PEMFC with commercial gas diffusion electrodes (GDEs). This study represents the first demonstration of a functional PEMFC using a novel gamma radiolysis-synthesised Pd catalyst GDL as the cathode electrode.

本研究采用伽马辐射分解技术合成钯（Pd）纳米粒子并将其沉积在气体扩散层（GDL）上。然后用涂有 Pd 的 GDL 制作 MEA，并对其单细胞性能进行了评估。使用 0.05 M Pd 前驱体溶液和 50 KGy 剂量制备的 Pd 负载 GDL PEMFC 的性能与使用商用气体扩散电极 (GDE) 的 PEMFC 相当。这项研究首次展示了使用新型伽马射线分解合成的钯催化剂 GDL 作为阴极电极的功能性 PEMFC。

引用次数: 0

Investigation on the structural, optical, photoluminescence, and antimicrobial properties of charged surfactants (CTAB, SDS), and uncharged surfactant (PEG) assisted ZnO/MgO nanocomposites 带电表面活性剂（CTAB、SDS）和不带电表面活性剂（PEG）辅助氧化锌/氧化镁纳米复合材料的结构、光学、光致发光和抗菌特性研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-20 DOI: 10.1016/j.cplett.2024.141702

S. Gnanam , R.K. Shynu , J. Gajendiran , M. Karthikeyan , J. Ramana Ramya , G. Thennarasu

Different surfactants (CTAB, SDS, and PEG) assisted ZnO/MgO nanocomposites were synthesized by wet chemical route. The hexagonal/cubic system of ZnO/MgO was obtained in the XRD patterns for all synthesized composites. Particle morphologies were tuned in each surfactant in the SEM studies. The synthesized composites related entities were traced by EDX analysis. Narrow band gaps were found in the optical absorption spectra of the composites. Prominent visible emission peaks were detected at 680 nm in all synthesized ZnO/MgO from the PL measurement.The antimicrobial activity of CTAB-assisted ZnO/MgO was analysed against E.coli and S. aureus, and its results were discussed in detail.

采用湿化学方法合成了不同表面活性剂（CTAB、SDS 和 PEG）辅助的氧化锌/氧化镁纳米复合材料。所有合成的复合材料在 XRD 图谱中都得到了 ZnO/MgO 的六方/立方体系。在扫描电镜研究中，对每种表面活性剂的颗粒形态进行了调整。通过 EDX 分析追踪了合成复合材料的相关实体。在复合材料的光学吸收光谱中发现了窄带隙。分析了 CTAB 辅助氧化锌/氧化镁对大肠杆菌和金黄色葡萄球菌的抗菌活性，并对结果进行了详细讨论。

引用次数: 0

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Chemical Physics Letters

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