{"title":"Effect of band gap of graphene oxide on interaction with bovine serum albumin: Correlation of band gap with sensitivity","authors":"Rachana Kumar , Rashmi Gautam , Ankit Singh , Suyashi Singh , Pramod Kumar","doi":"10.1016/j.cartre.2024.100367","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100367","url":null,"abstract":"<div><p>In the direction of developing new and reliable prognostic tools, metamaterial-based biosensor device is an emergent potential field. The special design of metamaterial provides signature frequency features of healthy or diseased tissues. In the current work we have studied the single split resonance device (SSR) using graphene oxide (GO) as probe for the accelerated and selective detection of bovine serum albumin (BSA). Further, we have used different band gap GO to interpret the structure-property relationship. Spectroscopy methods have been employed to further support the SSR results. 1 ppm solution of mGO-0.5 (band gap ∼1.35 eV) shows sequential increase in sensitivity on increasing amount of BSA. Figure-of-merit (FoM) of SSR biosensor also increased from 57 to 82 and highest Q-factor calculated for mGO-1 is ∼47 making it a good candidate as probe molecule. This work lays out a correlation of degree of GO functionalization with a physical parameter, i.e., band gap for activity towards protein molecules. Also, as the SSR devices use large wavelength radiation with high resolution and accuracy for quantitative estimation of analyte, these are potential non-invasive point-of-use portable diagnostic and early disease diagnosis devices.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000488/pdfft?md5=264d14c56d57d022599eaf0b3fc92456&pid=1-s2.0-S2667056924000488-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141240818","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}
Carbon TrendsPub Date : 2024-06-01DOI: 10.1016/j.cartre.2024.100363
Yixuan Huang, Mengyao Li, Tianyue Liang, Yingze Zhou, Peiyuan Guan, Lu Zhou, Long Hu, Tao Wan, Dewei Chu
{"title":"Structural optimization and electrocatalytic hydrogen production performance of carbon-based composites: A mini-review","authors":"Yixuan Huang, Mengyao Li, Tianyue Liang, Yingze Zhou, Peiyuan Guan, Lu Zhou, Long Hu, Tao Wan, Dewei Chu","doi":"10.1016/j.cartre.2024.100363","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100363","url":null,"abstract":"<div><p>The energy demand has increased significantly in recent years and it is urgent to develop a renewable energy system that is highly efficient and non-noble metal-based. Hydrogen energy is an environmentally friendly energy source with abundant resources, which can be used to solve the problem of high energy demand without greenhouse gas emissions. However, the development of catalysts for hydrogen production technology by electrolysis of water is slow, mainly due to the complexity of the electrolysis hydrogen generation process, low hydrogen production efficiency, weak electrode material activity and high cost. Among the non-noble metal-based catalysts, carbon-based materials have high conductivity, tunable chemical bonding, and easily modified morphology, making them beneficial to achieving efficient hydrogen production, though pure carbon composites suffer from few surface-active sites and unmoderated hydrogen bonding energy, which need to be further optimized. The principle of electrocatalytic hydrogen production from the perspectives of reaction thermodynamics and kinetics is analyzed and discussed in this paper. Thermodynamics of electrocatalytic hydrogen production is reflected by the Gibbs free energy of hydrogen adsorption (ΔG<sub>H</sub>*) and electrode potential (E). Reaction kinetics of the electrocatalytic hydrogen production process are reflected by overpotential, Tafel slope and exchange current density. Structural optimization methods of carbon-based composite materials and hydrogen production performance after structural optimization are also summarized. Structural optimization methods of carbon-based composite materials mainly include introducing active sites, improving conductivity, increasing specific surface area and introducing self-supporting materials. Finally, prospects are proposed for the development direction and existing problems of electrocatalytic hydrogen production performance of carbon-based composites.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000440/pdfft?md5=02b7b6a8256129805f74ee762a8aa5a8&pid=1-s2.0-S2667056924000440-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141240817","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}
Carbon TrendsPub Date : 2024-06-01DOI: 10.1016/j.cartre.2024.100365
Jing Dou , Xingyu Lu , Di Wang , Xuanzhi Wang , Wei Qi
{"title":"Design and synthesis of Co@NiSe catalyst for efficient 2e− ORR in neutral electrolyte: Effect of electronic structure engineering","authors":"Jing Dou , Xingyu Lu , Di Wang , Xuanzhi Wang , Wei Qi","doi":"10.1016/j.cartre.2024.100365","DOIUrl":"10.1016/j.cartre.2024.100365","url":null,"abstract":"<div><p>Two-electron oxygen reduction reaction (2e<sup>−</sup> ORR) generating hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) in neutral electrolytes is currently encountering significant scientific challenges. Here, we adopted a direct electron transfer and defect engineering approach for synthesizing a Co-doped NiSe hybrid catalyst to boost the efficiency of this reaction system. The Co@NiSe catalyst with long-term stability over 160 h showed a 53.1 % increase in H<sub>2</sub>O<sub>2</sub> selectivity comparing with the pristine NiSe material in neutral electrolyte, indicating the effective modulation of the electronic structure of NiSe via Co doping. Impressively, the 2e<sup>−</sup> ORR catalytic activity of the catalysts exhibited a positive linear dependence on the content of Ni<sup>2+</sup> species. The present research proved the possibility for improving the activity of transition metal-based catalysts in neutral electrolytes via hetero-atom doping, which had built basic structure-function relations for designing highly efficient 2e<sup>−</sup> ORR system.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000464/pdfft?md5=0cd7bccaf087b76c1c58f66d4739ce7a&pid=1-s2.0-S2667056924000464-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141139385","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}
Carbon TrendsPub Date : 2024-06-01DOI: 10.1016/j.cartre.2024.100364
Peiling Liu , Jing Cao , Yongbing Yuan, Cen Zhang
{"title":"Recent progress of molybdenum disulfide/carbon composites for electrochemical hydrogen evolution reaction","authors":"Peiling Liu , Jing Cao , Yongbing Yuan, Cen Zhang","doi":"10.1016/j.cartre.2024.100364","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100364","url":null,"abstract":"<div><p>As a star two-dimensional material, molybdenum disulfide (MoS<sub>2</sub>) shows a good potential in the field of electrochemical hydrogen evolution reaction (HER) due to its low price, special physicochemical properties and a small theoretical Gibbs free energy of hydrogen adsorption. However, some disadvantages such as poor electroconductivity and inert basal planes hinder its further improvement of HER activity. Therefore, adopting carbon materials with good electrical conductivity and large specific surface area to composite with MoS<sub>2</sub> is one of the popular strategies to improve the electrical conductivity and increase the exposure of catalytically active sites for constructing highly efficient MoS<sub>2</sub>-based electrocatalysts. Herein, in this review, we firstly gave a brief introduction of the MoS<sub>2</sub> structure and the basic HER principle. Then, the synthesis method, catalytic performance and reaction mechanism of utilizing different carbon materials to improve the HER activity of MoS<sub>2</sub> were summarized in detail. Finally, the existing problems and future opportunities for preparing highly active and low cost electrocatalysts assisted by carbon materials are prospected.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000452/pdfft?md5=687f3542ac878bc1883bedacd2d0d75f&pid=1-s2.0-S2667056924000452-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141240819","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}
{"title":"Enhancing capacitance performance of functional group assisted carbon quantum dots derived from turmeric plant waste","authors":"S.S. Patil , A.G. Bhosale , S.S. Kundale , T.D. Dongale , S.A. Vanalakar","doi":"10.1016/j.cartre.2024.100370","DOIUrl":"10.1016/j.cartre.2024.100370","url":null,"abstract":"<div><p>Supercapacitors have attracted significant attention in modern devices as a promising solution for electrical energy storage due to their remarkable capability to undergo rapid charge and discharge cycles. While various materials are employed in the construction of supercapacitors, carbon-based materials emerge as a predominant choice within the commercial realm. In present report, our intention is to develop an effective supercapacitor device derived from natural biomass. Therefore, we have synthesized water soluble, monodisperse and fluorescent carbon quantum dots (CQDs) from turmeric leaves (<em>Curcuma caesia</em>) via a single step hydrothermal carbonization. Further, the doctor blade technique was employed to coat a layer of CQDs on stainless steel substrate using PVA as a binder. We observed the functional groups associated with QDs triggers the fast diffusion of ions and transmission of electrons with conducting substrate and electrolyte and thereby effectively charge and discharge mechanism. The supercapacitor based on carbon quantum dots (CQDs) based electrode exhibits exceptional performance characteristics with a remarkable specific capacitance of 468 F/g and highest energy density of 78.6 Wh/kg, superior to the values reported for most carbon-based supercapacitors. Further, we demonstrated the light dependent capacitive enhancement by depositing a thin P3HT layer over CQDs. Moreover, CQDs-based supercapacitor achieves a maximum power density of 733.2 W/kg when operated in a 1 M KOH electrolyte solution and an excellent capacitive retention of about 80 % even after 5000 cycles.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000518/pdfft?md5=fa75c5a3927e1de652870289a8d50b74&pid=1-s2.0-S2667056924000518-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141280054","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}
Carbon TrendsPub Date : 2024-06-01DOI: 10.1016/j.cartre.2024.100366
Mohan Gorle , A. Vijay Kumar , Vatsala Rani Jetti
{"title":"Magnesium-eutectic electrolyte as a winning combination for sustainable battery","authors":"Mohan Gorle , A. Vijay Kumar , Vatsala Rani Jetti","doi":"10.1016/j.cartre.2024.100366","DOIUrl":"10.1016/j.cartre.2024.100366","url":null,"abstract":"<div><p>Eutectic-Magnesium electrolytes are sparsely used electrolytes in Magnesium ion batteries. In this context, readily available less toxic precursors based eutectic electrolytes are attracting increasing interest owing to the focus of sustainable battery development. The unique benefits of magnesium such as high specific capacity, low reduction potential, and remarkable reversibility without dendrimer formation are highly advantages when compare to lithium based batteries. Developing an optimal electrolyte composition is a key area of study in the field of battery technology. With improved cell performance, stability across cycles, and general safety, we hope to reduce unwanted interfacial reactions. In this study, we examined eutectic combination of trimethylamine hydrochloride and aluminium chloride (TMA: AlCl<sub>3</sub> = TMA) along with magnesium perchlorate to understand ion-solvation, complexation, thermal stability, ion transport and conduction, and electrochemical stability, certain physico-chemical and electrochemical parameters were evaluated prior to assessing the cell's performance. The salient features being an ionic conductivity (σ) of 6.25×10<sup>−3</sup> mS cm<sup>−1</sup> at 30 °C, remarkable performance retention with over 90 cycles of operation with the electrolyte and an impressive capacity of 90 mAh/g. The behaviour of ionic conductivity with temperature followed the Vogel-Tammann-Fulcher (VTF) equation. Moreover, the anodic stability around 2.5 V (Mg/Mg<sup>2+</sup>) when platinum is used as the working electrode endorses the suitability of the electrolyte for use in Rechargeable Magnesium Batteries (RMBs).The promising results of this first investigation open up new possibilities for investigating complementary pairings with the aim of improving the efficiency of magnesium-ion cells.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000476/pdfft?md5=33a79e27512c0f01a7e4de13ba2b23b0&pid=1-s2.0-S2667056924000476-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141143804","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}
{"title":"Co-pyrolysis of waste wood and plastic to produce quasi graphitic carbon: enhanced biochar properties for metal coatings through safe sequestration and green technology","authors":"Anu Verma , Dhiman Banik , Chandra Sekhar Tiwary , Jayanta Bhattacharya","doi":"10.1016/j.cartre.2024.100369","DOIUrl":"10.1016/j.cartre.2024.100369","url":null,"abstract":"<div><p>Use of waste polystyrene as an additive in the preparation of biowaste derived char can provide significant new properties that enhance the performance of the epoxy coating on steel surface. This work establishes a cost-effective Quasi-graphitic carbon (QGC) derived from the co-pyrolysis of Eucalyptus wood chips and polystyrene as a mix in epoxy (EP) matrix for enhanced the coating properties. The QGC material was characterized by FTIR, XRD, Raman, SEM-EDX, TGA, etc. Results show the incorporation of 0.1 wt.% QGC to the EP matrix enhances corrosion resistance by 98.6 % and boosts mechanical properties with a 245.45 % increase in hardness and a 57.31 % rise in elastic modulus compared to pure EP coatings. Microscopic analysis reveals a smoother, more compact surface with fewer structural defects comapred to pure EP coating. Adhesion tests score the category of 4B, 5B, and water contact angle improve to 102.8°, compared to 61.6° for pure EP coatings. These eco-friendly materials, created through environmentally conscious processes can be a safe alternative to the conventional toxic chemicals used to protect against corrosion,particularly in marine environments.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000506/pdfft?md5=613506d177e44393bda4063151f2994c&pid=1-s2.0-S2667056924000506-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141281707","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}
Carbon TrendsPub Date : 2024-06-01DOI: 10.1016/j.cartre.2024.100371
Lijun Qu , Haoyu Zhang , Shengwei Huang , Hai Wang , Shihai Yan
{"title":"Unveiling the mechanism of CO oxidation catalyzed by sulfur-doped fullerenes with the DFT calculations","authors":"Lijun Qu , Haoyu Zhang , Shengwei Huang , Hai Wang , Shihai Yan","doi":"10.1016/j.cartre.2024.100371","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100371","url":null,"abstract":"<div><p>As an important intermediate for dual carbon targets, catalytic CO oxidation under mild conditions has received sufficient attention, as the reaction mechanism is directly related to the type of employed catalyst. High performance computing is performed with density functional theory to elucidate the mechanism of CO oxidation catalyzed by sulfur doped fullerene (C<em><sub>60-x</sub></em>S<em><sub>x</sub></em> (<em>x</em> = 1 ∼ 3)). The total activation energy for the first CO oxidation on C<em><sub>59</sub></em>S, C<em><sub>58</sub></em>S<em><sub>2</sub></em>, and C<em><sub>57</sub></em>S<em><sub>3</sub></em> increases gradually, as implies that the CO oxidation on C<em><sub>59</sub></em>S should be easier than those on the other two dopants. Distinct electrons (0.852 <em>e</em> and 1.479 <em>e</em>) are transferred to oxygen atoms (O<sub>2</sub>) from C<em><sub>59</sub></em>S with the adsorption of O<sub>2</sub> and CO. There is no synergistic effect for the doping S atoms. All elementary reactions on C<em><sub>59</sub></em>S are exothermic processes. This means that C<em><sub>59</sub></em>S is a potential material for addressing environmental protection issues and H<sub>2</sub> purification for fuel cell applications.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266705692400052X/pdfft?md5=54fad390ab8f9b1a7841e3741df6655a&pid=1-s2.0-S266705692400052X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141291952","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}
Carbon TrendsPub Date : 2024-05-19DOI: 10.1016/j.cartre.2024.100368
A.A. Stepashkin , N.Yu. Nikitin
{"title":"Statistical analysis, regression, and neural network modeling of the tensile strength of thermoplastic unidirectional carbon fiber-polysulfone composites","authors":"A.A. Stepashkin , N.Yu. Nikitin","doi":"10.1016/j.cartre.2024.100368","DOIUrl":"10.1016/j.cartre.2024.100368","url":null,"abstract":"<div><p>High-strength and high-modulus carbon fibers are the basis of many composite materials used in power and automotive engineering as well as other mechanical engineering fields. Superstructural thermoplastic binders—like PPS, PSU, PES, and PEEK—are emerging quickly as a binder material. The mechanical properties of composite materials, especially tensile strength, are improved when high-strength and high-modulus fibers are combined with superstructural thermoplastic binders. However, the type of carbon fiber used, the concentration of thermoplastic binder, and the specifics of the production process all have a significant impact on the final mechanical properties of the composite material. As such, predicting these properties requires both a thorough analysis and a trustworthy mathematical model that predicts mechanical properties (tensile strength).</p><p>The study that is being presented takes a thorough approach to statistical analysis and model building that anticipates the tensile strength of composite material samples made of carbon filaments that have been impregnated with polysulfone (PSU), a thermoplastic polymer.</p><p>PSU thermoplastic polymer was used as a binder, and 817 samples of composite material with high-strength and high-modulus carbon fibers of four different grades were subjected to a thorough statistical analysis of the tensile test findings.</p><p>Nine distinct regression models and four CNN-based models with three distinct neuron activation functions were constructed based on the statistical analysis. The built-in models forecast the composite material's ultimate strength based on the specimen loading circumstances, filler qualities, and composition.</p><p>Significant differences were found in the mechanical properties of carbon fibers of different grades and types (high-strength and high-modulus) based on statistical analysis of the results of tensile tests. The results of Spearman's correlation study indicated a medium positive correlation between ultimate strength and polymer concentration and a weak negative association between ultimate strength and the density of the carbon fiber contained in the composite material. The strain corresponding to the ultimate strength and fiber density were found to have a medium negative correlation, whereas the polymer concentration showed a medium positive correlation. In the composite material, a very slight negative association was discovered between the concentration of polymers and the density of carbon fibers.</p><p>Test results were split into two categories while creating CNN and regression models: 75 % were used for model testing and 25 % were used for training. The CNN model with three layers of hidden parameters produced the best prediction results; the RMSE was 142.948 MPa and the Spearman correlation coefficient between the test strength and the anticipated values was 0.988.</p><p>Regression models' sensitivity analysis revealed that, up to a response variable (tens","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S266705692400049X/pdfft?md5=959e6e55b7cd43717c86b632562a995b&pid=1-s2.0-S266705692400049X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141144637","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}
{"title":"Enhancing hydrogen sulphide removal efficiency: A DFT study on selected functionalized graphene-based materials","authors":"Toyese Oyegoke , Adnan Aliyu , Maryann I. Uzochuwu , Yahweh Hassan","doi":"10.1016/j.cartre.2024.100362","DOIUrl":"10.1016/j.cartre.2024.100362","url":null,"abstract":"<div><p>In response to the escalating demand for cleaner energy sources, this study investigates the potential of carefully selected functionalized graphene-based materials for enhancing hydrogen sulphide (H<sub>2</sub>S) removal in fuel streams, utilizing semi-empirical and density functional theory (DFT) calculations for molecular-level insights. A particular focus is placed on aliphatic methyl (-CH), alcohol (-COH), carboxylate (-COO), carbonyl (-CO), and acid (-COOH) -functionalized graphene, aiming to bridge gaps between desulphurization methods and graphene applications, specifically targeting H<sub>2</sub>S removal. Through extensive computational analyses, the research unravels the intricate interactions between chosen functionalized graphene materials and sulfur compounds like H<sub>2</sub>S, emphasizing mechanisms contributing to improved desulphurization efficiency. Our study's analysis highlights the superior performance of carboxylate (-COO)-functionalized graphene, mainly through dissociative adsorption mechanisms. The study systematically evaluates the influence of selected functional groups on adsorption activity, emphasizing the significance of dissociation. Overall, this research advances desulphurization strategies and underscores the potential of functionalized graphene in sustainable energy solutions.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000439/pdfft?md5=6abc0f172c7b391a603bca7fe8906b27&pid=1-s2.0-S2667056924000439-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141049376","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}