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Carbon fiber paper based on composites of carbon and polyacrylonitrile for fuel cell application 基于碳和聚丙烯腈复合材料的碳纤维纸在燃料电池中的应用
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-03-01 DOI: 10.1016/j.cartre.2024.100335
Aref Arabsahebi , Parisa Akbarian , Mehdi Kheirmand

Carbon fiber paper is one of the most important substrates used in the gas diffusion layer of the polymer electrolyte membrane fuel cell. A novel approach to creating carbon fiber paper using polyacrylonitrile compounds was proposed in this study. The technique incorporated varying amounts of carbon materials, including carbon black (Vulcan), graphite powder, and carbon nanotubes. Polyacrylonitrile carbon materials were prepared through the spinning process, followed by oxidative stabilization under an oxygen atmosphere at a temperature range of 160–300 °C as the first step. The pliable material undergoes a conversion process to create a compound or ladder that is non-plastic, which is then stabilized in an N2 atmosphere. The fibers are then pre-carbonized at temperatures ranging from 300 to 600 °C and further carbonized between 600 and 1100 °C. After that, Teflon is added and the resulting fibers are made into sheets during the production process. Finally, physical measurements and electrochemical methods such as: checking the amount of water absorption, scanning electron microscope (SEM), chronopotentiometry, electrochemical impedance spectroscopy, electron resistance of carbon sheet, double layer capacitance, and surface roughness parameter were evaluated. The results indicate that the best performance is related to CP7 carbon paper (with a 30–70 % combination of polyacrylonitrile and carbon black).

碳纤维纸是聚合物电解质膜燃料电池气体扩散层最重要的基材之一。本研究提出了一种利用聚丙烯腈化合物制造碳纤维纸的新方法。该技术加入了不同数量的碳材料,包括碳黑(Vulcan)、石墨粉和碳纳米管。聚丙烯腈碳材料是通过纺丝工艺制备的,第一步是在 160-300 °C 的氧气环境下进行氧化稳定。柔韧的材料经过转换过程生成非塑料的化合物或阶梯,然后在氮气环境中稳定。然后在 300 至 600 °C 的温度下对纤维进行预碳化,并在 600 至 1100 °C 的温度下进一步碳化。然后,在生产过程中加入聚四氟乙烯并将纤维制成薄片。最后,对物理测量和电化学方法进行了评估,例如:检查吸水率、扫描电子显微镜(SEM)、计时电位计、电化学阻抗光谱、碳片电子电阻、双层电容和表面粗糙度参数。结果表明,性能最好的是 CP7 碳纸(聚丙烯腈和碳黑的比例为 30-70%)。
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引用次数: 0
Oxygen functionalized carbon obtained from pyrolysis of heterocyclic compounds with their decomposition mechanism 通过热解杂环化合物获得的氧功能化碳及其分解机理
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-20 DOI: 10.1016/j.cartre.2024.100333
Pitambar Poudel, Aaron T. Marshall

In this study, two heterocyclic compounds, 2,2-dimethyl-1,3-dioxane-4,6‑dione (DMDO) and 2,2,5-trimethyl-1,3-dioxane-4,6‑dione (5-DMDO), were thermally decomposed in an inert atmosphere of nitrogen to obtain oxygen functionalized carbon. The decomposition of these compounds was investigated by thermal gravimetric analysis (TGA) and gas chromatography-mass spectroscopy (GCMS) as well as hybrid-density functional theory (h-DFT). DMDO was found to have better thermal stability compared to 5-DMDO and thus gave a higher yield of carbon after decomposition at 1000 °C. This experimental observation was supported by the h-DFT analysis of the energy barriers of the two decomposition mechanisms proposed from the initial decomposition products detected above 100 °C with GCMS analysis and the thermodynamic spontaneity of the final product (solid carbon) at 800 to 1000 °C with TGA. X-ray photoelectron spectroscopy, scanning electron microscopy / energy dispersion spectroscopy and cyclic voltammetry were used to characterize the carbon and evidence was found to suggest that the electrochemical activity of the material towards the [Fe(CN)6]4−/[Fe(CN)6]3- redox couple was dependent on the oxygen content of the carbon.

本研究在氮气惰性气氛中对两种杂环化合物--2,2-二甲基-1,3-二恶烷-4,6-二酮(DMDO)和 2,2,5-三甲基-1,3-二恶烷-4,6-二酮(5-DMDO)进行了热分解,以获得氧官能化碳。热重分析(TGA)、气相色谱-质谱(GCMS)和混合密度泛函理论(h-DFT)对这些化合物的分解进行了研究。研究发现,与 5-DMDO 相比,DMDO 具有更好的热稳定性,因此在 1000 °C 下分解后产生的碳更多。根据 GCMS 分析在 100 °C 以上检测到的初始分解产物以及 TGA 分析在 800 至 1000 °C 下最终产物(固态碳)的热力学自发性,对两种分解机制的能量势垒进行了 h-DFT 分析,从而支持了这一实验观察结果。利用 X 射线光电子能谱、扫描电子显微镜/能量色散光谱和循环伏安法对碳进行了表征,发现有证据表明该材料对[Fe(CN)6]4-/[Fe(CN)6]3-氧化还原对偶的电化学活性取决于碳中的氧含量。
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引用次数: 0
Theoretical investigation of fullerene (C60) as nano carrier for anti-cancer drug Axitinib 富勒烯(C60)作为抗癌药物阿昔替尼纳米载体的理论研究
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-19 DOI: 10.1016/j.cartre.2024.100332
Saied Jamaladdin Emamjome Koohbanani, Sayed Ali Ahmadi, Dadkhoda Ghazanfari, Enayatollah Sheikhhosseini

Axitinib, marketed as Inlyta, finds various medical applications in the treatment of conditions such as breast cancer, myeloid leukemia, and juvenile myelomonocytic leukemia. Initially, the synthesis of this cytidine analog, and its deoxy derivative decitabine, was carried out in Czechoslovakia to explore their potential as chemotherapeutic agents for cancer treatment. Recent research has been focused on understanding the reactivity and chemical structure of Axitinib, which are believed to contribute to its anticancer properties. As part of this investigation, the adsorption process of Axitinib onto a fullerene (C60) adsorbent in the gas and water phases was examined using the DFT/B3LYP/6-311+G(d, p) method. This analysis involved the assessment of the adsorption energy and a chemical perspective on the interaction between Axitinib and the adsorbent molecule. Furthermore, various thermodynamic characteristics, including Gibbs free energy (-4004.73 kJ), Enthalpy (-4004.52 kJ), and Entropy (709.79 J/mol-kelvin), as well as thermodynamic capacity (349.69 J/mol-kelvin), were calculated. Additionally, key electronic parameters, such as σ(0.20), µ(-2.97), ω(0.88), χ(2.97), and η(5.01) (all in eV), were estimated to elucidate the compound's chemical properties. The calculation of the HOMO (-7.99 eV) and LUMO (2.04 eV) energy levels revealed six regions of chemical activity for Axitinib, confirming its thermodynamic stability and indicating the significance of this adsorption process in delivering Axitinib to biological mechanisms.

阿西替尼(Axitinib),市场名为 Inlyta,在治疗乳腺癌、骨髓性白血病和幼年骨髓单核细胞白血病等疾病方面有多种医疗应用。最初,这种胞苷类似物及其脱氧衍生物地西他滨的合成是在捷克斯洛伐克进行的,目的是探索它们作为化疗药物治疗癌症的潜力。近期研究的重点是了解阿昔替尼的反应性和化学结构,据信这是其抗癌特性的原因。作为这项研究的一部分,我们使用 DFT/B3LYP/6-311+G(d, p) 方法研究了阿昔替尼在气相和水相富勒烯(C60)吸附剂上的吸附过程。该分析包括对吸附能的评估,以及从化学角度分析阿昔替尼与吸附剂分子之间的相互作用。此外,还计算了各种热力学特性,包括吉布斯自由能(-4004.73 kJ)、焓(-4004.52 kJ)和熵(709.79 J/mol-kelvin),以及热力学容量(349.69 J/mol-kelvin)。此外,还估算了σ(0.20)、µ(-2.97)、ω(0.88)、χ(2.97)和η(5.01)等关键电子参数(单位均为 eV),以阐明化合物的化学性质。对 HOMO(-7.99 eV)和 LUMO(2.04 eV)能级的计算揭示了阿西替尼的六个化学活性区域,证实了其热力学稳定性,并表明了这一吸附过程在将阿西替尼输送到生物机制中的重要性。
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引用次数: 0
Open-shell magnetic states in alternant and non-alternant nanographenes: Conceptions and misconceptions 交替和非交替纳米酚中的开壳磁态:概念与误解
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-17 DOI: 10.1016/j.cartre.2024.100330
Aristides D. Zdetsis

In contrast to alternant, in non-alternant nanographenes (NGRs) and graphene nanoribbons (GNRs) no “sublattice structure” can be defined, associated with significant conceptual and computational simplifications. This leads to some fundamental differences between the two. We uncover here the broken electron-hole symmetry in non-alternant NGRs as one fundamental difference closely related to distorted Dirac points (cones) and their diradical open-shell character. We also show by higher level calculations beyond common DFT, based on many-body (MPn) and coupled clusters (CCSD(T)) theory, that the alternant series of peri‑acenes (bisanthene, peri‑tetracene, peri‑pentacene, … etc.), contrary to opposite reports in the literature, have clearly closed singlet ground states, in contrast to their non-alternant isomers based on Stone-Wales (SW) defects. We suggest that this can be experimentally verified by sub-molecularly resolved STM images. The misconceptions in the literature are due to insufficient correlation. For non-alternant SW-NGRs/GNRs with antiaromatic rings the driving force for open-shell states and distorted Dirac points (involving localized electrons and delocalized holes) is antiaromaticity, which is a sufficient but not always necessary condition. This is in juxtaposition to the aromaticity of the alternant isomers with closed shell states. Thus, in both cases sublattice problems, such as sublattice imbalance or complete lack of sublattice would lead to open shell magnetic states; ferromagnetic (e.g. triangulenes), or antiferromagnetic respectively (e.g. SW3 × 2, SW4 × 2), in contrast to non-magnetic (diamagnetic) states for balanced sublattices (e.g. armchair GNRs, AGNRs). Obviously, similar results, regarding the role of antiaromaticity and the broken electron-hole symmetry would be expected for larger NGRs/GNRs obtained by concatenation of such SW-motifs.

与交替纳米相比,非交替纳米石墨烯(NGRs)和石墨烯纳米带(GNRs)无法定义 "子晶格结构",因此在概念和计算上都有很大的简化。这导致了两者之间的一些根本差异。我们在此揭示了非互变 NGR 中被打破的电子-空穴对称性,这是与扭曲的狄拉克点(锥形)及其狄拉克开壳特性密切相关的一个基本差异。我们还通过基于多体(MPn)和耦合簇(CCSD(T))理论的超出普通 DFT 的更高层次计算表明,与文献中的相反报道相反,互变系列围烯(双蒽、围四蒽、围五蒽......等)具有明显的封闭单子基态,这与基于斯通-威尔士(SW)缺陷的非互变异构体形成鲜明对比。我们认为这可以通过亚分子分辨 STM 图像进行实验验证。文献中的误解是由于相关性不足造成的。对于具有反芳香环的非互变 SW-NGRs/GNRs 来说,开壳态和扭曲的狄拉克点(涉及局部电子和脱局域空穴)的驱动力是反芳香性,这是一个充分条件,但并不总是必要条件。这与具有闭壳态的互变异构体的芳香性正好相反。因此,在这两种情况下,亚晶格问题(如亚晶格不平衡或完全缺乏亚晶格)都会导致开壳磁性态;分别是铁磁性(如三角铝)或反铁磁性(如 SW3 × 2、SW4 × 2),而平衡亚晶格(如扶手GNRs、AGNRs)则是无磁(二磁)态。显然,对于由此类 SW 矩阵连接而成的更大 NGR/GNR,反芳香性和电子-空穴对称性的作用也会产生类似的结果。
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引用次数: 0
Insect-powered electrochemical capacitors: The potential of cricket biomass 昆虫供电的电化学电容器:蟋蟀生物质的潜力
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-09 DOI: 10.1016/j.cartre.2024.100329
Julien Lemieux , Imran Aslam , Vincent Lemmens , Guy Van den Mooter , Gordana Backović , Samuel Eyley , Wim Thielemans

Insect biomass, rich in chitin and chitosan, is a sustainable and abundant resource with substantial promise for advancing green energy storage solutions. In this study, we explored cricket flour as a biomass candidate for carbon electrodes in electrochemical capacitors, aiming at creating a material with a high nitrogen content upon carbonization. The optimized material boasted a specific surface area exceeding 3300 m2/g, with most pores falling within the 0.5–2 nm diameter range. In a symmetrical Swagelok-type cell, this material delivered exceptional performance, yielding capacitances of 273.5 F/g, 200.2 F/g, and 161.6 F/g at 1 A/g in 6 M KOH, 1 M H2SO4, and 9.2 M NaClO4 electrolytes, respectively. Furthermore, it showcased a capacity retention of 89.6 % and 87.9 % over 5000 cycles in 1 M H2SO4 and 6 M KOH, respectively. The cricket-based electrochemical capacitor exhibited robust cycling stability, suggesting its suitability for prolonged use. The resulting device demonstrated remarkably high specific capacitance, positioning it as a promising candidate for energy storage applications.

昆虫生物质富含甲壳素和壳聚糖,是一种可持续的丰富资源,在推进绿色能源存储解决方案方面大有可为。在本研究中,我们将蟋蟀粉作为电化学电容器中碳电极的候选生物质进行了探索,目的是在碳化过程中创造一种高氮含量的材料。优化后的材料比表面积超过 3300 m2/g,大部分孔隙直径在 0.5-2 nm 范围内。在对称式世伟洛克电池中,这种材料表现出卓越的性能,在 6 M KOH、1 M H2SO4 和 9.2 M NaClO4 电解质中,1 A/g 时的电容量分别为 273.5 F/g、200.2 F/g 和 161.6 F/g。此外,在 1 M H2SO4 和 6 M KOH 中循环 5000 次后,其容量保持率分别为 89.6% 和 87.9%。这种基于蟋蟀的电化学电容器具有强大的循环稳定性,表明它适合长期使用。由此产生的器件具有极高的比电容,有望成为储能应用的候选器件。
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引用次数: 0
Electrical and colloidal properties of hydrogenated nanodiamonds: Effects of structure, composition and size 氢化纳米金刚石的电学和胶体特性:结构、成分和尺寸的影响
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-07 DOI: 10.1016/j.cartre.2024.100327
Stepan Stehlik , Ondrej Szabo , Ekaterina Shagieva , Daria Miliaieva , Alexander Kromka , Zuzana Nemeckova , Jiri Henych , Jan Kozempel , Evgeny Ekimov , Bohuslav Rezek

Hydrogenated nanodiamonds (NDs) get increasing attention as promising nanomaterial in biology as well as optoelectronics. This study shows how the ND synthesis process and ND size are reflected in their different colloidal/hydration and electronic properties. We employ three different ND types: detonation ND (DND), top-down high-pressure high-temperature ND (TD_HPHT ND) prepared by milling of HPHT monocrystals, and bottom-up high-pressure high-temperature ND (BU_HPHT ND) prepared by HPHT synthesis from chloroadamantane. Zeta potential measurements and Fourier transform infrared spectroscopy analysis (FTIR) reveal the best colloidal stability in neutral to basic pH and the strongest affinity to water for DND. Electrical and FTIR measurements connected with an annealing treatment show a steep increase of electrical conductivity in BU_HPHT ND above 2 nm and reveal different contribution of transfer doping in BU_HPHT ND and TD_HPHT ND despite similar conductivity values (≈ 10−5 S.cm−1). We also confirm the correlation of the ND conductivity with IR transmission at the phonon frequency of the diamond (1330 cm−1). Neutron irradiation of a TD_HPHT ND corroborates the crucial role of structural defects in the above colloidal and electronic properties of hydrogenated nanodiamonds.

氢化纳米金刚石(NDs)作为一种在生物学和光电子学领域大有可为的纳米材料,受到越来越多的关注。本研究展示了 ND 合成过程和 ND 尺寸如何反映其不同的胶体/水合和电子特性。我们采用了三种不同类型的 ND:引爆 ND(DND)、通过研磨 HPHT 单晶制备的自上而下高压高温 ND(TD_HPHT ND)和通过 HPHT 合成氯金刚烷制备的自下而上高压高温 ND(BU_HPHT ND)。Zeta 电位测量和傅立叶变换红外光谱分析(FTIR)显示,DND 在中性至碱性 pH 值条件下的胶体稳定性最好,与水的亲和力最强。与退火处理相关的电学和傅立叶变换红外光谱测量表明,BU_HPHT ND 的电导率在 2 nm 以上会急剧上升,并揭示了 BU_HPHT ND 和 TD_HPHT ND 中转移掺杂的不同贡献,尽管电导率值相似(≈ 10-5 S.cm-1)。我们还证实了 ND 电导率与金刚石声子频率(1330 cm-1)的红外透射率之间的相关性。对 TD_HPHT ND 进行中子辐照证实了结构缺陷在氢化纳米金刚石的上述胶体和电子特性中的关键作用。
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引用次数: 0
Recent advances in synthesis, characterization, and environmental applications of activated carbons and other carbon derivatives 活性碳及其他碳衍生物的合成、表征和环境应用方面的最新进展
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-02-07 DOI: 10.1016/j.cartre.2024.100328
Isaac K. Tetteh , Ibrahim Issahaku , Antonia Y. Tetteh

The historicity and versatility of activated carbons (ACs) and other carbon derivatives (OCDs) date back to antiquity. This article reviews the recent advances in synthesis, characterization, and environmental applications of these demand-driven adsorbents from biomass and non-biomass sources. It first identifies relevant literature sources and knowledge gaps and then segmentalizes and scrutinizes the theme to elucidate contemporary carbon-based adsorbents. Conventional and advanced syntheses are highlighted. Current trends in adsorbents' characterization and remediation are also presented. The conventional AC synthesis includes one-step or two-step chemical or physical activation or a combinatorial synthesis of the two. Issues in the combinatorics are examined. Advanced techniques such as hydrothermal carbonization/activation and microwave-assisted irradiation are described, which may also involve one-step or two-step procedures. OCDs, including carbon nanotubes, carbon nanofibers, and carbon dots, mainly employ advanced syntheses, for example, nanotechnology. Currently, ACs and OCDs are mainly characterized using advanced techniques like scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), nitrogen (N2) adsorption, and X-ray diffraction (XRD), which elucidate their structures, properties, and potential efficacies. Their applications for removing water, soil, and air pollutants are evaluated. The highest percent removal efficiency was activation type-specific, reflecting the precursor's nature, synthesis method, product properties, and quality. For instance, the chemical activation of neem leaves by H3PO4 activation and Fe nanoparticles from tea extracts were 100% successful for Pb2+and Cr6+, respectively, whereas physical activation of rice husk produced 91.8% success for Cr3+. However, their differential adsorptivities for other metals were moderate, with H3PO4 activation the lowest. Due to the high cost, tedious processes in producing and restoring ACs, and their non-selectiveness, researchers continually search for suitable alternatives, which this review considers. Also, applying artificial intelligence (AI) techniques in advancing novel ACs and OCDs for environmental remediation is discussed. Finally, future research dimensions are proposed.

活性碳(AC)和其他碳衍生物(OCD)的历史性和多功能性可以追溯到古代。本文回顾了这些以需求为导向的生物质和非生物质吸附剂在合成、表征和环境应用方面的最新进展。文章首先确定了相关的文献来源和知识空白,然后对主题进行了细分和审查,以阐明当代的碳基吸附剂。重点介绍了传统和先进的合成方法。此外,还介绍了吸附剂表征和修复方面的当前趋势。传统的 AC 合成包括一步或两步化学或物理活化,或两者的组合合成。对组合合成中的问题进行了研究。介绍了水热碳化/活化和微波辅助辐照等先进技术,这些技术也可能涉及一步或两步程序。包括碳纳米管、碳纳米纤维和碳点在内的 OCD 主要采用先进的合成方法,例如纳米技术。目前,AC 和 OCD 主要采用扫描电子显微镜(SEM)、傅立叶变换红外光谱(FTIR)、热重分析(TGA)、氮(N2)吸附和 X 射线衍射(XRD)等先进技术进行表征,从而阐明其结构、性质和潜在功效。评估了它们在去除水、土壤和空气污染物方面的应用。最高的去除率与活化类型有关,反映了前驱体的性质、合成方法、产品特性和质量。例如,通过 H3PO4 活化楝树叶和从茶叶提取物中提取铁纳米粒子的化学活化法对 Pb2+ 和 Cr6+ 的去除率分别为 100%,而稻壳的物理活化法对 Cr3+ 的去除率为 91.8%。不过,它们对其他金属的吸附性差异不大,其中 H3PO4 活化的吸附性最低。由于 AC 的成本高、生产和还原过程繁琐以及其非选择性,研究人员一直在寻找合适的替代品,本综述对此进行了探讨。此外,还讨论了如何应用人工智能(AI)技术推进新型 AC 和 OCD 的环境修复。最后,提出了未来的研究方向。
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引用次数: 0
Investigating the microwave properties of carbon materials from microwave-driven methane pyrolysis 研究微波甲烷热解产生的碳产品的微波特性
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-01-24 DOI: 10.1016/j.cartre.2024.100326
Sama Manzoor , Omar Bashir Wani , Erin R. Bobicki

Rising carbon dioxide emissions due to fossil fuel combustion has led to the urgent need to investigate and adopt different energy solutions that can mitigate this problem. Hydrogen has surfaced as a promising alternative in the pursuit for CO2-neutral energy systems. Microwave pyrolysis of methane has recently emerged as an innovative method to accomplish this goal. To enhance our understanding of this technique and its scalability, it is essential to explore the microwave characteristics of the carbon used and generated during this process. This work investigates the microwave properties of two carbon samples (seed carbon; SC and product carbon; PC) from microwave-driven pyrolysis of methane. The cavity perturbation technique was employed from room temperature to 1250 °C for frequencies of 397, 912, 1429, 1948 and 2467 MHz. Thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and X-ray diffraction (XRD) analysis were also performed to elucidate the permittivity results. It was found that SC initially showed a decline in permittivity values up to 200 °C which is attributed to the release of moisture from the sample. These results were correlated to TGA/DSC which showed 5 % mass loss from 100 to 155 °C. The permittivity gradually reached a peak after which it started to fall due to high conductivity. In the case of the PC, the permittivities exhibited undulations but the values remained consistent. Since this form of carbon is formed at elevated temperature, no loss in moisture was seen in TGA/DSC. These findings indicate that the microwaves can penetrate and heat both the samples uniformly across their entire volume, resulting in efficient heating. SC demonstrated higher permittivity magnitudes compared to PC, suggesting its better responsiveness to microwave fields. Nonetheless, the possibility of thermal runaway in SC renders it less favorable for applications involving microwave-driven pyrolysis. XRD analysis showed that the samples SC and PC demonstrated amorphous carbon structures, with PC showing indications of graphitization to some extent. Both SC and PC have the potential to serve as microwave heat carriers in the methane pyrolysis process. This suggests that utilizing the carbon produced can enable a self-sufficient process, eliminating the necessity for costly catalysts.

化石燃料燃烧导致二氧化碳排放量不断增加,因此迫切需要研究和采用不同的能源解决方案来缓解这一问题。在寻求二氧化碳中和能源系统的过程中,氢气已成为一种前景广阔的替代能源。最近,甲烷的微波热解成为实现这一目标的创新方法。为了加深我们对这一技术及其可扩展性的理解,探索这一过程中使用和产生的碳的微波特性至关重要。这项工作研究了微波驱动甲烷热解产生的两种碳样品(种子碳 SC 和产物碳 PC)的微波特性。采用空腔扰动技术,频率分别为 397、912、1429、1948 和 2467 MHz,温度范围从室温到 1250 ℃。还进行了热重分析(TGA)、差示扫描量热法(DSC)和 X 射线衍射(XRD)分析,以阐明透射率结果。结果发现,SC 在 200 ℃ 以下时,介电常数值开始下降,这是因为样品释放出了水分。这些结果与 TGA/DSC 相关联,TGA/DSC 显示从 100 至 155 ℃ 质量损失为 5%。介电常数逐渐达到峰值,之后由于高电导率而开始下降。在 PC 的情况下,介电常数表现出起伏,但数值保持一致。由于这种形式的碳是在高温下形成的,因此在 TGA/DSC 中没有发现水分损失。这些发现表明,微波可以穿透并均匀加热两种样品的整个体积,从而实现高效加热。与 PC 相比,SC 显示出更高的介电常数,这表明它对微波场的响应能力更强。不过,SC 可能会出现热失控,因此在涉及微波驱动热解的应用中不那么有利。XRD 分析表明,SC 和 PC 样品显示出无定形碳结构,其中 PC 在一定程度上显示出石墨化迹象。SC 和 PC 都有可能在甲烷热解过程中用作微波热载体。这表明,利用所产生的碳可以实现自给自足的工艺,无需使用昂贵的催化剂。
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引用次数: 0
Describing carbons 描述碳
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-01-22 DOI: 10.1016/j.cartre.2024.100325
Marc Monthioux

Carbon materials are unique materials for their diversity, owing to three possible hybridisation states (sp, sp2, sp3), their ability to switch from one phase to another upon various external stresses (thermal, mechanical, pressure…), and the tolerance of graphene (sp2C) to defects of many kinds. This makes their description difficult, due to the lack of standardised vocabulary and misuses or ignorance of the existing ones. A common language is needed so that every word has the same meaning to everyone and that carbon scientists understand each other as accurately as possible. This paper aims to clarify the basic terminology to be used on this matter, by reminding some important definitions or terms, e.g. allotrope, polymorphism, molecular form, crystallite, graphitic, graphene, graphene layer, graphenic, graphitisation, graphitisation treatment..., based on authoritative publications when available. In addition, as sp2C-based carbon materials exhibit the largest variability, a four-term description scheme (namely: morphology, texture, nanotexture, structure) is proposed and argued, which is believed to be sufficient (and necessary) to describe any kind of carbons, but molecular forms. Applying the recommendations proposed is expected to bring more consistency, clarity, and understandability to the forthcoming literature dealing with carbon materials.

碳材料因其多样性而成为一种独特的材料,这得益于三种可能的杂化状态(sp、sp2、sp3)、在各种外部压力(热、机械、压力......)作用下从一种相态转换到另一种相态的能力,以及石墨烯(sp2C)对多种缺陷的耐受性。由于缺乏标准化词汇,以及对现有词汇的误用或无知,这使得对石墨烯的描述十分困难。我们需要一种通用语言,以便每个词对每个人都有相同的含义,并使碳科学家尽可能准确地相互理解。本文旨在根据现有的权威出版物,通过提醒一些重要的定义或术语,如同素异形体、多态性、分子形式、晶粒、石墨化、石墨烯、石墨烯层、石墨烯、石墨化、石墨化处理......,来澄清这方面使用的基本术语。此外,由于基于 sp2C 的碳材料表现出最大的可变性,我们提出并论证了一个四项描述方案(即:形态、质地、纳米质地、结构),认为该方案足以(也必须)描述除分子形态之外的任何种类的碳。应用所提出的建议有望使即将出版的有关碳材料的文献更加一致、清晰和易懂。
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引用次数: 0
Graphenyldiene: A new sp2-graphene-like nanosheet 石墨烯二烯一种新的类 sp2 石墨烯纳米片
Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-01-13 DOI: 10.1016/j.cartre.2024.100321
José A.S. Laranjeira , Nicolas F. Martins , Pablo A. Denis , Julio R. Sambrano

The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader's topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm−1.

由于许多新型二维(2D)碳基材料适用于储能系统、热电设备和催化应用,因此对这些材料的争夺和发现愈演愈烈。因此,本研究向科学界介绍了一种名为 "石墨烯二乙烯(GPD)"的新型二维纳米片,它是由环丁二烯基团和双苯基基团排列形成的具有十八角、六角和四方环的单层。GPD 的内聚能分别只比石墨烯和联苯高 1.37 和 0.65 eV/原子。分子动力学模拟证实了其结构和热稳定性。GPD 单层保持稳定,在 1000 K 左右的温度下没有明显的变形,只有在 1500 K 的温度下才会发生几何解体,形成无定形的石墨二乙烯。GPD 电子结构在 Γ 点显示出 1.26 eV 的直接带隙转变。此外,GPD 的弹性常数 C11 = 157.62 N/m、C12 = 53.66 N/m 和 C66 = 51.98 N/m,满足机械稳定性的 Born-Huang 标准。贝德尔拓扑分析表明,所有键都具有很强的共壳特性。最后,振动分析确定了 54 种模式,其中 21 种为拉曼活性模式,A1g 和 E2g 模式在 1347、1685 和 1697 cm-1 处的光谱中占主导地位。
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引用次数: 0
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Carbon Trends
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