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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
Carbon Trends Pub Date : 2024-02-17 DOI: 10.1016/j.cartre.2024.100330
Aristides D. Zdetsis
{"title":"Open-shell magnetic states in alternant and non-alternant nanographenes: Conceptions and misconceptions","authors":"Aristides D. Zdetsis","doi":"10.1016/j.cartre.2024.100330","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100330","url":null,"abstract":"<div><p>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 (<em>e.g.</em> triangulenes), or antiferromagnetic respectively (<em>e.g.</em> SW3 × 2, SW4 × 2), in contrast to non-magnetic (diamagnetic) states for balanced sublattices (<em>e.g.</em> 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.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000117/pdfft?md5=52d4d955a2d47fbe998375cc01ad88e7&pid=1-s2.0-S2667056924000117-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139935349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Carbon Trends 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
{"title":"Insect-powered electrochemical capacitors: The potential of cricket biomass","authors":"Julien Lemieux ,&nbsp;Imran Aslam ,&nbsp;Vincent Lemmens ,&nbsp;Guy Van den Mooter ,&nbsp;Gordana Backović ,&nbsp;Samuel Eyley ,&nbsp;Wim Thielemans","doi":"10.1016/j.cartre.2024.100329","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100329","url":null,"abstract":"<div><p>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 m<sup>2</sup>/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 H<sub>2</sub>SO<sub>4</sub>, and 9.2 M NaClO<sub>4</sub> electrolytes, respectively. Furthermore, it showcased a capacity retention of 89.6 % and 87.9 % over 5000 cycles in 1 M H<sub>2</sub>SO<sub>4</sub> 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.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000105/pdfft?md5=3c5ff6ccf3e479bbf41f1e4c05373503&pid=1-s2.0-S2667056924000105-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139732647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Carbon Trends 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
{"title":"Electrical and colloidal properties of hydrogenated nanodiamonds: Effects of structure, composition and size","authors":"Stepan Stehlik ,&nbsp;Ondrej Szabo ,&nbsp;Ekaterina Shagieva ,&nbsp;Daria Miliaieva ,&nbsp;Alexander Kromka ,&nbsp;Zuzana Nemeckova ,&nbsp;Jiri Henych ,&nbsp;Jan Kozempel ,&nbsp;Evgeny Ekimov ,&nbsp;Bohuslav Rezek","doi":"10.1016/j.cartre.2024.100327","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100327","url":null,"abstract":"<div><p>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<sup>−5</sup> S.cm<sup>−1</sup>). We also confirm the correlation of the ND conductivity with IR transmission at the phonon frequency of the diamond (1330 cm<sup>−1</sup>). Neutron irradiation of a TD_HPHT ND corroborates the crucial role of structural defects in the above colloidal and electronic properties of hydrogenated nanodiamonds.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000087/pdfft?md5=b8e605f7c9d415f6a5bd06b6fe38c442&pid=1-s2.0-S2667056924000087-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139726892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Carbon Trends Pub Date : 2024-02-07 DOI: 10.1016/j.cartre.2024.100328
Isaac K. Tetteh , Ibrahim Issahaku , Antonia Y. Tetteh
{"title":"Recent advances in synthesis, characterization, and environmental applications of activated carbons and other carbon derivatives","authors":"Isaac K. Tetteh ,&nbsp;Ibrahim Issahaku ,&nbsp;Antonia Y. Tetteh","doi":"10.1016/j.cartre.2024.100328","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100328","url":null,"abstract":"<div><p>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 (N<sub>2</sub>) 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 H<sub>3</sub>PO<sub>4</sub> activation and Fe nanoparticles from tea extracts were 100% successful for Pb<sup>2+</sup>and Cr<sup>6+</sup>, respectively, whereas physical activation of rice husk produced 91.8% success for Cr<sup>3+</sup>. However, their differential adsorptivities for other metals were moderate, with H<sub>3</sub>PO<sub>4</sub> 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.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000099/pdfft?md5=3cfcc25887bef25f6d2616605ab8cdc3&pid=1-s2.0-S2667056924000099-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139748504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Carbon Trends Pub Date : 2024-01-24 DOI: 10.1016/j.cartre.2024.100326
Sama Manzoor , Omar Bashir Wani , Erin R. Bobicki
{"title":"Investigating the microwave properties of carbon materials from microwave-driven methane pyrolysis","authors":"Sama Manzoor ,&nbsp;Omar Bashir Wani ,&nbsp;Erin R. Bobicki","doi":"10.1016/j.cartre.2024.100326","DOIUrl":"10.1016/j.cartre.2024.100326","url":null,"abstract":"<div><p>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 CO<sub>2</sub>-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.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000075/pdfft?md5=25a9f7e7b80ad576105f3d3f768d4287&pid=1-s2.0-S2667056924000075-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139639279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Describing carbons 描述碳
Carbon Trends Pub Date : 2024-01-22 DOI: 10.1016/j.cartre.2024.100325
Marc Monthioux
{"title":"Describing carbons","authors":"Marc Monthioux","doi":"10.1016/j.cartre.2024.100325","DOIUrl":"10.1016/j.cartre.2024.100325","url":null,"abstract":"<div><p>Carbon materials are unique materials for their diversity, owing to three possible hybridisation states (<em>sp, sp</em><sup>2</sup>, <em>sp</em><sup>3</sup>), their ability to switch from one phase to another upon various external stresses (thermal, mechanical, pressure…), and the tolerance of graphene (<em>sp</em><sup>2</sup>C) 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, <em>e.g.</em> allotrope, polymorphism, molecular form, crystallite, graphitic, graphene, graphene layer, graphenic, graphitisation, graphitisation treatment..., based on authoritative publications when available. In addition, as <em>sp</em><sup>2</sup>C-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.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000063/pdfft?md5=3622a1191bebefd09d43d5a4862eb0ac&pid=1-s2.0-S2667056924000063-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139637102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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
Carbon Trends 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
{"title":"Graphenyldiene: A new sp2-graphene-like nanosheet","authors":"José A.S. Laranjeira ,&nbsp;Nicolas F. Martins ,&nbsp;Pablo A. Denis ,&nbsp;Julio R. Sambrano","doi":"10.1016/j.cartre.2024.100321","DOIUrl":"10.1016/j.cartre.2024.100321","url":null,"abstract":"<div><p>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 10<sup>3</sup>.cm<sup>2</sup>/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C<sub>11</sub> = 157.62 N/m, C<sub>12</sub> = 53.66 N/m and C<sub>66</sub> = 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 A<sub>1g</sub> and E<sub>2g</sub> modes dominating the spectrum at 1347, 1685 and 1697 cm<sup>−1</sup>.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000026/pdfft?md5=061c86a5763ffae6f0fda736938fc0f7&pid=1-s2.0-S2667056924000026-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139537595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The effectiveness of activated carbon from nutmeg shell in reducing ammonia (NH3) levels in fish pond water 肉豆蔻壳活性炭降低鱼塘水氨氮(NH3)含量的效果
Carbon Trends Pub Date : 2024-01-13 DOI: 10.1016/j.cartre.2024.100324
Muhammadin Hamid , Syahrul Humaidi , Indah Revita Saragi , Crystina Simanjuntak , Isnaeni Isnaeni , Azizah , Hadi Wijoyo
{"title":"The effectiveness of activated carbon from nutmeg shell in reducing ammonia (NH3) levels in fish pond water","authors":"Muhammadin Hamid ,&nbsp;Syahrul Humaidi ,&nbsp;Indah Revita Saragi ,&nbsp;Crystina Simanjuntak ,&nbsp;Isnaeni Isnaeni ,&nbsp;Azizah ,&nbsp;Hadi Wijoyo","doi":"10.1016/j.cartre.2024.100324","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100324","url":null,"abstract":"<div><p>Ammonia (NH<sub>3</sub>) is one of the compounds found in water, and when it exceeds the threshold, it can become toxic, posing a problem for fish farmers. This research aims to reduce the ammonia (NH<sub>3</sub>) levels using activated carbon adsorbents based on nutmeg shell. The activated carbon was produced using a 1 M HCl solution as an activator with temperature variations of 600 °C, 650 °C, and 700 °C. The activated carbon obtained complies with the SNI No.06–3730–1995 standard, with characteristics of 9.23 % moisture content, 8.45 % volatile matter content, 9.71 % ash content, and 81.84 % bound carbon content. The best sample was obtained with an adsorbent mass of 6 g at 700 °C, reducing Ammonia (NH<sub>3</sub>) by 90 % with an adsorption capacity of 0.03 mg/g. Subsequently, the sample was subjected to Fourier Transform Infrared (FTIR), X-ray diffraction (XRD), and Scanning Electron Microscopy-Energy Dispersive X-ray (SEM-EDX) analysis. Functional carbon groups were identified, especially at wavenumbers 3745.22 cm<sup>−1</sup> and 3621.27 cm<sup>−1</sup>, facilitating adsorption. The sample had an amorphous structure but contained crystalline carbon structures. The highest peak observed was at 29.57° with a miller index (201). The surface of the sample exhibited pores, predominantly composed of carbon and oxygen. The adsorption mechanism of ammonia (NH<sub>3</sub>) on activated carbon occurs through intermolecular interactions. This research demonstrates the potential of a newly developed material for reducing NH<sub>3</sub>.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000051/pdfft?md5=f25bed8b5e61fec9b5291b5a85c3bf3e&pid=1-s2.0-S2667056924000051-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139479835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantifying defects in graphene oxide structures 量化氧化石墨烯结构中的缺陷
Carbon Trends Pub Date : 2024-01-12 DOI: 10.1016/j.cartre.2024.100323
Sownyak Mondal, Soumya Ghosh
{"title":"Quantifying defects in graphene oxide structures","authors":"Sownyak Mondal,&nbsp;Soumya Ghosh","doi":"10.1016/j.cartre.2024.100323","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100323","url":null,"abstract":"<div><p>Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). One of the key structural features of GO is the presence of different kinds of defects that dictates their various physical and chemical properties. Molecular dynamics simulations with ReaxFF force fields have been widely used to generate realistic models of GO. In these simulations, the extent and distribution of the defects are varied by changing the initial oxygen (O)/carbon (C) ratio while the defect density is often measured by the total number of non-graphitic carbon (non-gC) atoms. Our calculations suggest that this parameter overestimates the defect densities at low O/C ratio. Herein, we employ the relative area of the defects as an alternative metric to gauge the defect density. Being exclusive to the defects and sensitive to the structural irregularities, this metric works well at both low and high defect densities. In another example, we consider the reduction of GO to reduced graphene oxide (rGO) for different O/C ratios, where the decrease in the number of non-gC atoms is associated with the formation of comparatively larger defects. Hence, it is unclear whether the extent of reduction in the defect density (if at all) should vary monotonically with the O/C ratio. The defect area, unlike the count of the non-gC atoms, mirrors this ambiguity and the change with respect to O/C ratio is not strictly monotonic. Additionally, we also investigate the dependence of the defect distribution and defect area on the size of the simulation cell.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266705692400004X/pdfft?md5=dcf53da0c17aa7fddc50bcf02631ec93&pid=1-s2.0-S266705692400004X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139487588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation and characterization of polyvinyl chloride based carbon materials with high specific surface area 高比表面积聚氯乙烯基碳材料的制备与表征
Carbon Trends Pub Date : 2024-01-06 DOI: 10.1016/j.cartre.2024.100322
Conglin Zhang , Haichao Li , Zezhong Lin , Bingxuan Du , Xingping Zhang
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