Chemical Physics Letters最新文献

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Ab initio study on energetic, dynamical stabilities and metal–insulator transition of polymerized CNT(4,0) and CNT(8,0) carbon allotropes 聚合碳纳米管（4,0）和碳纳米管（8,0）同素异形体的能量、动力学稳定性和金属-绝缘体跃迁从头算研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-25 DOI: 10.1016/j.cplett.2025.142561

Kun Bu , Jian-Tao Wang

Carbon can form enormous amount of allotropes benefiting from its ability to form

s p

s p^{2}

, and

s p^{3}

hybridized carbon–carbon bonds. The most well-known experimentally synthesized examples include the zero-dimensional fullerene, one-dimensional carbon nanotubes, and two-dimensional graphene. The carbon nanotubes, especially the single wall nanotubes are often used as the building blocks for the exploration of new carbon allotropes. In this work, we report by ab initio calculations a systematical study on polymerized

(2^{n}, 0)

single wall carbon nanotubes (

n = 2, 3

), termed as CNT(4,0), and CNT(8,0) carbon, which are originally proposed by Lian and Wang (2014). The two carbon allotropes are both energetically and mechanically stable, their dynamical stabilities have been confirmed using phonon spectrum calculations and their thermal stabilities up to 600 K have been checked with ab initio molecular dynamics simulations. Despite their same space group symmetries, their electronic properties are distinct: CNT(4,0) is a metallic carbon phase, while CNT(8,0) is a semiconductor, showing a metal–insulator transition with the increasing of

n

. Then we have provided an explanation of their distinct electronic properties from a real space crystalline perspective. Our work has provided in-depth understandings on the physical properties of these polymerized carbon nanotubes, and also forward a solid step towards the understanding of electronic properties from the real space crystalline perspective.

碳可以形成大量的同素异形体，这得益于其形成sp、sp2和sp3杂化碳-碳键的能力。最著名的实验合成的例子包括零维富勒烯、一维碳纳米管和二维石墨烯。碳纳米管，特别是单壁碳纳米管，经常被用作探索新的碳同素异形体的基石。在这项工作中，我们通过从头计算报告了对聚合（2n,0）单壁碳纳米管（n=2,3）的系统研究，称为CNT（4,0）和CNT（8,0）碳，它们最初由Lian和Wang（2014）提出。这两种碳同素异形体在能量和机械上都是稳定的，它们的动力学稳定性已经用声子谱计算证实了，它们的热稳定性已经用从头算分子动力学模拟验证了它们高达600 K的热稳定性。尽管它们具有相同的空间群对称性，但它们的电子性质是不同的：CNT（4,0）是金属碳相，而CNT（8,0）是半导体，随着n的增加显示出金属-绝缘体的转变。然后我们从真实的空间晶体角度解释了它们不同的电子性质。我们的工作提供了对这些聚合碳纳米管的物理性质的深入了解，也为从真实空间晶体的角度理解电子性质迈出了坚实的一步。

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引用次数: 0

Formation of radical cations of para-substituted polystyrenes in dichloroethane by electron beam pulse irradiation 电子束脉冲辐照在二氯乙烷中对取代聚苯乙烯自由基阳离子的形成

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-25 DOI: 10.1016/j.cplett.2025.142558

Kazumasa Okamoto , Yusa Muroya , Takahiro Kozawa

引用次数: 0

Fluorinated nanoporous organic polymer with pendant methoxyl groups for effective greenhouse gas sulfur hexafluoride separation 具有悬垂甲氧基的氟化纳米孔有机聚合物，用于有效分离温室气体六氟化硫

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-12-02 DOI: 10.1016/j.cplett.2025.142568

Gen Li , Chen Jiang , Zhongcheng Ma , Xiaoting Deng

Prompted by lessening the environment impact of sulfur hexafluoride, fluorinated porous polymers exhibit excellent fluorine-containing special gases adsorption. Herein, “one-pot” preparation (A0 + B1) of methoxyl group rich nanoporous organic polymer (FNOP-OCH₃) from 1,3,5-triphenylbenzene (TPB) with 2,2,2-trifluoro-2′,4′-dimethoxyacetophenone (TDA) catalyzed by liquid organic acids. The FNOP-OCH₃ possesses BET surface areas of 716 m² g⁻¹, as well as pore volume of 0.7 cm³ g⁻¹. Ideal adsorbed solution theory (IAST) investigation shows that the FNOP-OCH₃ can effectively separate SF₆ gas over N₂ with SF₆/N₂ selectivity up to 62.4 due to strong interaction of polymer toward SF₆ and molecule sieving effect.

由于减少了六氟化硫对环境的影响，氟化多孔聚合物表现出优异的含氟特殊气体吸附性能。以1,3,5-三苯基苯（TPB）为原料，以2,2,2-三氟-2′，4′-二甲氧基苯乙酮（TDA）为催化剂，在液体有机酸催化下“一锅”法制备（A0 + B1）富甲氧基纳米多孔有机聚合物（FNOP-OCH3）。FNOP-OCH3的BET表面积为716 m2 g−1，孔隙体积为0.7 cm3 g−1。理想吸附溶液理论（IAST）研究表明，由于聚合物对SF6的强相互作用和分子筛分作用，FNOP-OCH3可以有效地在N2上分离SF6气体，SF6/N2选择性高达62.4。

引用次数: 0

Designing dual-atom catalysts for CO2 reduction reactions: Synergistic effects of Ni-Fe in the NiFeN5P/C60 设计CO2还原反应的双原子催化剂：Ni-Fe在NiFeN5P/C60中的协同作用

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-12-05 DOI: 10.1016/j.cplett.2025.142599

Qamar Abuhassan , Ahmed Aldulaimi , Omayma Salim Waleed , G. PadmaPriya , Subhashree Ray , Y. Sasikumar , Renu Sharma , Saodatkhon Ibragimova , Rafiqjon Kazakov , Zukhra Atamuratova , Aseel Smerat

We employ density functional theory (DFT) calculations to explore CO₂ reduction on Fe₂N₅P/C₆₀ and its heteronuclear variants, CoFeN₅P/C₆₀ and NiFeN₅P/C₆₀. Fe₂N₅P/C₆₀ shows a high ΔG*H (>0.61 eV), favoring CO₂RR over HER. Phosphorus enhances intermediate stabilization and Fe site activity. NiFeN₅P/C₆₀ exhibits superior synergy due to its electronic structure and reduced Fe charge, achieving a low limiting potential (−0.27 V) and overpotential (0.16 V). These results highlight the catalytic promise of Fe₂N₅P-based DACs and the role of transition metal pairing in optimizing CO₂RR performance.

我们利用密度泛函理论（DFT）计算了Fe2N5P/C60及其异核变体CoFeN5P/C60和NiFeN5P/C60对CO2的还原作用。Fe2N5P/C60表现出较高的ΔG*H (>0.61 eV)，有利于CO2RR而不是HER。磷增强中间稳定性和铁位点活性。NiFeN5P/C60由于具有良好的电子结构和较低的Fe电荷，具有较低的极限电位（- 0.27 V）和过电位（0.16 V）。这些结果突出了fe2n5p基dac的催化前景以及过渡金属配对在优化CO2RR性能中的作用。

引用次数: 0

First-principles investigation of hydrogen storage capacity on Na- and K-decorated Dodecanophene 钠和钾修饰的十二碳烯储氢能力的第一性原理研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.cplett.2025.142597

Lorran Tesch da Silva, Ana Claudia Monteiro Carvalho, Fernando Sato

In this work, we explore the hydrogen storage capacity of the recently reported Dodecanophene monolayer and its Na- and K-decorated forms through ab initio calculations. Our results showed the stability of the decorated monolayers and the improved adsorption energies over the pristine monolayer, with gravimetric storage densities of 10.59 wt% for the pristine monolayer and 6.34 wt% and 6.93 wt% for Na- and K-decorated monolayers, respectively, meeting DOE’s targets. Thermodynamic analyses further indicate the reversible hydrogen storage under practical storage/release conditions.

在这项工作中，我们通过从头计算探索了最近报道的十二碳烯单层及其Na和k修饰形式的储氢能力。我们的研究结果表明，修饰单层膜的稳定性和吸附能比原始单层膜有所提高，原始单层膜的重量存储密度分别为10.59 wt%， Na和k修饰单层膜的重量存储密度分别为6.34 wt%和6.93 wt%，满足DOE的目标。热力学分析进一步表明，在实际储放条件下，可逆储氢是可行的。

引用次数: 0

He+ and Ar+ reactions with perfluoroalkyl carboxylic acids: Degradation of PFBA and PFOA He+和Ar+与全氟烷基羧酸的反应：PFBA和PFOA的降解

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-28 DOI: 10.1016/j.cplett.2025.142582

Virginia G. Rodriguez , Nicole Eyet , Shaun G. Ard , Albert A. Viggiano , Nicholas S. Shuman

Products of perfluorobutanoic acid and perfluorooctanoic acid with Ar+He+ are reported. Charge transfer occurs efficiently in all cases, followed by dissipation of the substantial excess energy through dissociation of the PFCA cation. The dominant dissociation channels are either carbon‑carbon bond cleavage along the carbon chain backbone or a concerted HF/CO₂ elimination. Less prevalent channels are loss of the hydrogen atom or a single fluorine atom. As excess reaction energy increases, HF/CO₂ elimination decreases and carbon‑carbon bond cleavage increases. The trend is qualitatively explicable as the simple bond cleavage is energetically dis-preferred but entropically favored.

报道了含Ar+He+的全氟丁酸和全氟辛酸产品。电荷转移在所有情况下都有效发生，随后通过PFCA阳离子的解离耗散大量多余的能量。主要的解离通道是沿碳链主链的碳-碳键裂解或HF/CO2协同消除。不太常见的通道是氢原子或单个氟原子的损失。随着过量反应能量的增加，HF/CO2消去减少，碳-碳键解理增加。这种趋势可以定性地解释为简单的键解理在能量上是不受欢迎的，但在熵上是受欢迎的。

引用次数: 0

SOMO-HOMO inversion in Blatter radical derivatives via substituent functionalization 通过取代基功能化的布拉特基衍生物的SOMO-HOMO反转

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.cplett.2025.142593

Ying Gao , Yan-Chun Liu , Yong Wu

We propose a design strategy for Blatter radical derivatives showing SOMO–HOMO inversion (SHI). Starting from a planar Blatter analogue, derivatives (1–6_R) with various substituents (Cz, DPL, PT, PPTA) were investigated using density functional theory. SHI occurs only in selected systems, such as 2–5_PT, where SOMO and HOMO become nearly degenerate. Further tuning shows that only –N(CH₃)₂ on the PT group induces SHI, yielding pronounced SOMO–HOMO gaps. These findings indicate that PT and –N(CH₃)₂ can be strategically employed to develop SHI-type Blatter radical derivatives for organic optoelectronics.

我们提出了一种具有SOMO-HOMO反转（SHI）的布拉特基衍生物的设计策略。从平面布拉特类似物开始，利用密度泛函理论研究了具有不同取代基（Cz， DPL， PT， PPTA）的衍生物（1-6_R）。SHI只发生在特定的系统中，如2-5_PT，在那里SOMO和HOMO几乎简并。进一步调整表明，只有PT基团上的-N (CH3)2可诱导SHI，产生明显的SOMO-HOMO间隙。这些发现表明PT和-N (CH3)2可以有策略地用于开发有机光电子学的shi型布拉特自由基衍生物。

引用次数: 0

Boosting propane combustion over Ag-CoOx nanocatalysts: Structure – activity insights 促进丙烷燃烧的Ag-CoOx纳米催化剂：结构-活性的见解

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-29 DOI: 10.1016/j.cplett.2025.142567

Zhao Liu , Ting He , Huizhen Huang , Hai Xu , Xichuan Liu , Yi Jiang

Ag-doped cobalt oxide (CoO_x) nanocatalysts were synthesized using citric acid complexation with 1,3-propanediol (PDO) solvent system for catalytic combustion of propane. The catalyst designated as 1AgCo-PDO, containing 1 % Ag, achieves optimal low-temperature catalytic activity with a T₉₀ of 218 °C, surpassing the undoped CoO_x catalyst. This enhanced activity results from the optimal Ag content, which endows 1AgCo-PDO with the weakest CoO bond strength of CoO₄, the highest molar ratio of Co²⁺/Co³⁺ (1.41) and O_ads/O_latt (1.64), excellent oxygen species activity, abundant oxygen vacancies, and the strongest redox capacity. These findings highlight the potential of these materials as alternative noble metal catalysts.

采用柠檬酸络合1,3-丙二醇（PDO）溶剂体系合成了用于丙烷催化燃烧的掺银氧化钴（CoOx）纳米催化剂。该催化剂为1AgCo-PDO，含银1%，T90为218℃，达到最佳低温催化活性，超过未掺杂的CoOx催化剂。最佳的Ag含量使得1AgCo-PDO具有CoO4中最弱的CoO键强度，Co2+/Co3+的摩尔比最高（1.41），Oads/Olatt的摩尔比最高（1.64），优异的氧活性，丰富的氧空位，以及最强的氧化还原能力。这些发现突出了这些材料作为贵金属催化剂替代品的潜力。

引用次数: 0

Theoretical insights into the mechanism of hydrazine decomposition catalyzed by Ru-based catalysts 钌基催化剂催化肼分解机理的理论认识

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-26 DOI: 10.1016/j.cplett.2025.142565

Huaxin Liu , Meiheng Lv , Yinhua Ma , Jianyong Liu , CaiFeng Wang , Fangjian Shang

Significant breakthroughs have been achieved in the development of newly developed ruthenium-based catalysts for propellant catalytic combustion, which have been successfully applied in launch vehicles. However, the mechanistic role of these new ruthenium-based catalysts remains unclear. Based on metadynamics simulations, the mechanism of hydrazine decomposition catalyzed by ruthenium-based catalysts was investigated in this study. It was found that the NH bonds in N₂H₄ are effectively weakened by Ru, thereby facilitating the decomposition of hydrazine. Furthermore, the catalytic activity was also influenced by the structure of the Al₂O₃ support surface and its initial hydrogen coverage.

新研制的钌基推进剂催化燃烧催化剂取得重大突破，并成功应用于运载火箭。然而，这些新型钌基催化剂的机制作用尚不清楚。在元动力学模拟的基础上，研究了钌基催化剂催化肼分解的机理。发现Ru有效地削弱了N₂H₄中的NH键，从而促进了联氨的分解。此外，Al₂O₃载体表面的结构及其初始氢覆盖也对催化活性有影响。

引用次数: 0

Analysis of local structure similarity for liquid gallium near the melting point: partial resemblances to crystalline structures 熔点附近液态镓的局部结构相似性分析：与晶体结构的部分相似性

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2026-02-01 Epub Date: 2025-11-25 DOI: 10.1016/j.cplett.2025.142557

Chui-Zheng Sun, Lin-Yuan Chen, Ten-Ming Wu

The local structure similarity was used to compare local structures of solid-like atoms in liquid Ga with four crystalline counterparts, where liquids were generated by AIMD simulations. The solid-like atoms had partial resemblances in local structure to each crystal but more similar as β-Ga than the other threes. As a merge together of two solid-like atoms characterized by fourfold orientational symmetry and high resemblances to β-Ga, the solid-like atoms and their common neighbors had a possibility to form 2D-rhombic units proposed as a cause for the high-momentum shoulder in the static structure factor of liquid Ga near the melting point.

利用局部结构相似性比较了液体Ga中类固体原子与四种晶体原子的局部结构，其中液体由AIMD模拟生成。类固体原子在局部结构上与每个晶体都有部分相似之处，但与β-Ga的相似度高于其他三个晶体。由于具有四重取向对称和与β-Ga高度相似的两个类固体原子的合并，类固体原子和它们的共同邻居有可能形成二维菱形单元，这是液态Ga在熔点附近的静态结构因子中出现高动量肩的原因。

引用次数: 0

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