ACS Omega最新文献

{"title":"NPDBEjeCol: A Natural Products Database from Colombia","authors":"Johny R. Rodríguez-Pérez,&nbsp;Hoover A. Valencia-Sánchez,&nbsp;Oscar M. Mosquera-Martínez,&nbsp;Alejandro Gómez-Garcia,&nbsp;José L. Medina-Franco* and Héctor F. Cortes-Hernández*,&nbsp;","doi":"10.1021/acsomega.5c0093610.1021/acsomega.5c00936","DOIUrl":"https://doi.org/10.1021/acsomega.5c00936https://doi.org/10.1021/acsomega.5c00936","url":null,"abstract":"<p >The aim of this research is to introduce the first curated natural product database from Colombia, Natural Products DataBase EjeCol (NPDBEjeCol), that has been made publicly available at www.npdbejecol.com. The compound library, compiled from the peer-reviewed literature, is composed of natural products derived from plants in the <i>coffee region</i> of Colombia. After extensive data standardization and curation, molecular descriptors of pharmaceutical relevance and molecular fingerprints of different designs were calculated in order to evaluate the structural diversity and explore their chemical space of compounds in NPDBEjeCol in comparison with natural products reference libraries. The current version of NPDBEjeCol contains 236 molecules, for which detailed information is available. This includes the compound name, linear notation, references to the peer-reviewed literature, CAS number, synonym names, and constitutional descriptors. Analysis of the drug-like properties suggest that NPDBEjeCol natural products are on average, compliant with the empirical Lipinski’s rule. Visualizations of the chemical space based on fingerprints uncovered one to three clusters of compounds and fragments. Among the phytochemical groups present in the database, terpenes are the most prominent, particularly those derived from monoterpenes and sesquiterpenes. NPDBEjeCol is the first Colombian natural products database of its kind in the country that can be publicly accessed through a web portal, facilitating open query, navigation, and visualization of the identified molecules.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9778–9792 9778–9792"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00936","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantification of Impact of Uncertainty on Emissions in a Cement Manufacturing Plant: Surrogate Modeling-Based Approach","authors":"Muhammad Usman,&nbsp;Iftikhar Ahmad*,&nbsp;Manabu Kano,&nbsp;Farooq Ahmad and Muhammad Ahsan,&nbsp;","doi":"10.1021/acsomega.4c1019410.1021/acsomega.4c10194","DOIUrl":"https://doi.org/10.1021/acsomega.4c10194https://doi.org/10.1021/acsomega.4c10194","url":null,"abstract":"<p >A stable and efficient cement manufacturing process is essential to minimizing raw material and utility consumption while maximizing productivity. However, process uncertainty arising from feed composition and the process conditions such as flow rate, temperature, etc., put a challenge to realizing stable and efficient operation of a cement manufacturing plant. In this study, a quantitative analysis based on polynomial chaos expansion (PCE) is performed to evaluate the collective impact of input uncertainty on emissions. To achieve this, models based on least-squares booting and Artificial Neural Networks (ANNs) were developed to forecast CO₂, O₂, CO, and NO_<i>x</i>. Then, the relatively more accurate model, the ANN model, was used as a surrogate within the PCE for uncertainty quantification. The predictions were based on varying input variables having ±10% uncertainty in the feed flow rate, kiln air flow rate, tertiary air flow rate, and coal flow rate. The proposed framework accurately quantifies the impact of uncertainty on the emissions of a cement manufacturing plant.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9453–9462 9453–9462"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10194","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of Different Hemicellulose Components on Fermentation Kinetics and Microbial Composition in Fecal Inoculum from Suckling Piglets In Vitro","authors":"Ge Gao,&nbsp;Long Cai,&nbsp;Yuyang Fan,&nbsp;Roisbel Aroche Ginarte,&nbsp;Yanpin Li,&nbsp;Wenjuan Sun,&nbsp;Xianren Jiang,&nbsp;Xilong Li* and Yu Pi*,&nbsp;","doi":"10.1021/acsomega.4c0884810.1021/acsomega.4c08848","DOIUrl":"https://doi.org/10.1021/acsomega.4c08848https://doi.org/10.1021/acsomega.4c08848","url":null,"abstract":"<p >This study investigated the fermentation characteristics of different hemicellulose components using a fecal inoculum derived from suckling piglets. The results showed that after 60 h of fermentation, the arabinogalactan (Ara-gal), glucomannan (Glu-man), galactomannan (Gal-man), and mannan (Man) groups exhibited similar levels of gas production, which were higher than those of the β-glucan (β-Glu) group. The β-Glu group had the lowest pH value. After 48 h of fermentation, the Ara-gal group had the highest microbial crude protein content and the lowest ammonia nitrogen content. The Glu-man, Gal-man, and Man groups produced similar amounts of acetate, propionate, and total short-chain fatty acids (SCFAs), which were higher than those in the Ara-gal and β-Glu groups. Furthermore, the Man and Ara-gal groups showed the highest butyrate production. Significant differences in the microbial community composition were observed among the groups. Correlation analyses further revealed that the abundance of specific bacteria, such as <i>Prevotella_9</i> and <i>Parabacteroides</i>, was closely related to the production of acetate, propionate, and butyrate. These results suggest that Glu-man, Gal-man, and Man undergo rapid fermentation, with Ara-gal following, while β-Glu ferments the slowest. The distinct fiber compositions and fermentation properties of different hemicellulose components significantly influence the microbial composition and SCFA production. Our findings offer valuable theoretical insights for selecting fiber components in the diets of suckling piglets and potentially in infants.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9120–9131 9120–9131"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c08848","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the Transport Characteristics of Heavy Oil–Water Ring in Horizontal Straight Pipes through Numerical Simulation and Orthogonal Experimentation","authors":"Ting Li,&nbsp;Yuguo Wu* and Xiaoling Li,&nbsp;","doi":"10.1021/acsomega.4c0712510.1021/acsomega.4c07125","DOIUrl":"https://doi.org/10.1021/acsomega.4c07125https://doi.org/10.1021/acsomega.4c07125","url":null,"abstract":"<p >Heavy oil–water loop transportation technology has emerged as one of the most significant solutions for energy-efficient utilization globally. However, this technology encounters several challenges, particularly in accurately identifying the key factors that influence the stability and pressure gradient of heavy oil–water ring transport. This study analyzes the impact of critical factors, such as density difference, viscosity difference, oil–water flow rate, and interfacial tension, on the pressure gradient and flow stability within heavy oil–water ring transportation pipelines through numerical simulations. Additionally, an orthogonal test is employed to quantitatively evaluate the significance level of these four factors concerning the pressure gradient and eccentric stability index. The results indicate that a smaller density difference between oil and water leads to less disruption of the core-annular flow structure and, consequently, results in a lower pressure gradient value. When the viscosity of heavy oil falls within a specific range, variations in the oil–water viscosity exert minimal influence on the water ring stability but have a more pronounced effect on the pressure gradient. The flow rate of oil–water is crucial for maintaining stable core-heavy-oil flow toward the pipeline’s end; reduced flow rates increase the likelihood that core-heavy-oil will come into contact with pipe walls, thereby elevating both pipeline pressure gradients and diminishing water ring stability. Furthermore, while changes in interfacial tension have negligible effects on the water ring stability, an increase in interfacial tension correlates with an increased pressure gradient. Through orthogonal test analysis, it was determined that among these factors, the density difference exerts the most significant influence on both pressure gradient and stability; this is followed by flow rate and viscosity differences. In contrast, interfacial tension demonstrates a minimal impact relative to other variables.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9028–9039 9028–9039"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07125","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of Health Risks Associated with Potential Toxic Elements in Selected Vegetables Consumed in the Western Black Sea Region of Turkey","authors":"Aydan Altıkulaç*,&nbsp;Şeref Turhan,&nbsp;Ergin Murat Altuner,&nbsp;Barış Şekeroğlu and Aslı Kurnaz,&nbsp;","doi":"10.1021/acsomega.3c0815210.1021/acsomega.3c08152","DOIUrl":"https://doi.org/10.1021/acsomega.3c08152https://doi.org/10.1021/acsomega.3c08152","url":null,"abstract":"<p >Vegetables with useful phytochemicals, vitamins, protein, carbohydrates, and minerals are nutritional sources and play an important role in the prevention of many chronic diseases. However, vegetables are contaminated with potentially toxic elements caused by anthropogenic and natural activities. Therefore, this study is the first attempt to analyze 14 potentially toxic elements in some of the most consumed vegetables in Kastamonu province located in the Western Black Sea Region of Turkey by using an ICP-OES for the evaluation of the potential human health risks of adults due to potentially toxic elements via ingestion. The concentrations (μg/kg, dw) of Fe, Al, Sr, Mn, Zn, Ti, Cu, Ni, Pb, V, As, Cr, Cd, and Co analyzed in sixty-nine samples belonging to thirty-six different vegetable types varied from 3995 to 968073, 569 to 616664, 2730 to 144287, 843 to 51417, 268 to 34344, &lt;LOD to 65115, &lt;LOD to 21506, &lt;LOD to 44230, &lt;LOD to 3671, &lt;LOD to 4582, &lt;LOD to 2996, 198 to 5548, 284 to 1289, and &lt;LOD to 856, respectively. The Pb and Cd concentrations analyzed in the studied vegetable samples were above the maximum levels recommended by the Turkish Food Codex. The hazard index and total cancer risk index were estimated to evaluate noncarcinogenic and carcinogenic health risks, respectively. Evaluation of potential noncarcinogenic risk reveals no risk for consumption of the studied vegetables (except for eggplant, potato, and sugar beet) for adult consumers. However, values of the total cancer risk index estimated for Pb, Ni, Cr, Cd, and As analyzed in 15 vegetable samples are higher than the safety limit (≥10^–4).</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"8843–8858 8843–8858"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.3c08152","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Does Kirchhoff’s Law Work in Molecular-Scale Structures?","authors":"Abdullah Alshehab,&nbsp; and ,&nbsp;Ali K. Ismael*,&nbsp;","doi":"10.1021/acsomega.4c0985410.1021/acsomega.4c09854","DOIUrl":"https://doi.org/10.1021/acsomega.4c09854https://doi.org/10.1021/acsomega.4c09854","url":null,"abstract":"<p >This study aims to theoretically and comprehensively investigate the single-molecule electrical conductance of symmetric and asymmetric alkane cyclic (<i>SAC</i> and <i>AAC</i>) molecules and their corresponding linear chains with three different terminal end groups including thiol (−<i>SH</i>), direct carbon (−<i>C</i>), and amine (−<i>NH</i>₂). Here, we examine the validity of Kirchhoff’s law concerning sigma nonconjugated molecules at the nanoscale level. Counterintuitively, the electrical conductance (<i>G</i>) of symmetric and asymmetric alkane cyclic molecules with two parallel conductance paths is lower than that of their corresponding single chains with only one conductance path. This completely contradicts classical rules for combining conductances in parallel, regardless of the anchor group type, in light of this study’s use of symmetric and asymmetric cyclic molecules. A comparison of the DFT prediction trends with scanning tunneling microscopy measurements indicates that they are well-supported. The results of this investigation demonstrate an excellent correlation between our simulations and experimental measurements, for both SAC and AAC structures of different cavity size <i>n</i>,<i>m</i> = 3,3; 4,4; 5,5···10,10 and <i>n</i>,<i>m</i> = 3,5; 4,6; 5,7; 6,8; 7,9; 8,10; and 9,11 and for three different terminal end groups.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9314–9320 9314–9320"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09854","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DeepMAP: Deep CNN Classifiers Applied to Optical Mapping for Fast and Precise Species-Level Metagenomic Analysis","authors":"Sergey Abakumov,&nbsp;Elizabete Ruppeka-Rupeika,&nbsp;Xiong Chen,&nbsp;Arno Bouwens,&nbsp;Volker Leen,&nbsp;Peter Dedecker* and Johan Hofkens,&nbsp;","doi":"10.1021/acsomega.4c0948510.1021/acsomega.4c09485","DOIUrl":"https://doi.org/10.1021/acsomega.4c09485https://doi.org/10.1021/acsomega.4c09485","url":null,"abstract":"<p >DNA optical mapping is a powerful technique commonly used for structural variant calling and genome assembly verification. Despite being inherently high-throughput, the method has not yet been applied to highly complex settings such as species identification in microbiome analysis due to the lack of alignment algorithms that can both assign large numbers of reads in minutes and handle large database size. In this work, we present a novel genomic classification pipeline based on deep convolutional neural networks for optical mapping data (DeepMAP), which can perform fast and accurate assignment of individual optical maps to their respective genomes. We furthermore achieve a superior performance of DeepMAP in the presence of evolutionary divergent sequences, making it robust to the presence of unknown strains within metagenomic samples. We evaluate DeepMAP on genomic DNA extracted from bacterial mixtures, reaching species-level resolution with true positive rates of around 75% and a false positive rate of less than 1%, with measured classification speeds significantly outpacing those of previously developed approaches for high-density optical mapping data alignment.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9224–9232 9224–9232"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09485","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Novel Long-Acting Peptide S6-FA Attenuates Liver Fibrosis In Vitro and In Vivo","authors":"Mingmin Li,&nbsp;Liang Qi,&nbsp;Jin Huang,&nbsp;Haonan Li,&nbsp;Wei Cheng,&nbsp;Zihan Shi,&nbsp;Xianxing Jiang*,&nbsp;Yifeng Zhou* and Wanxiang Jiang*,&nbsp;","doi":"10.1021/acsomega.4c1095610.1021/acsomega.4c10956","DOIUrl":"https://doi.org/10.1021/acsomega.4c10956https://doi.org/10.1021/acsomega.4c10956","url":null,"abstract":"<p >Liver fibrosis can progress to cirrhosis and hepatocellular carcinoma. Currently, there is no effective drug for liver fibrosis. The peptide 6 (T6) is an endogenous peptide derived from human intrauterine adhesion tissues and has antifibrotic potential. Here, to improve the long-term efficacy and activity of T6, we conducted the rational modified of T6 through studying structure–activity, and synthesized a series of analogues. Among them, S6 and S6-FA exhibited optimal antihepatic fibrosis activity, and S6-FA had a stronger long-acting effect than T6 and S6. The two analogues inhibited the expression of α-SMA and Collagen 1 in TGF-β-induced LX2 cells model and CCl₄-induced mouse model of liver fibrosis. Besides, we discovered that S6 and S6-FA remarkably reduced the AST and ALT serum levels. Mechanistic studies have demonstrated that analogues inhibited liver fibrosis through inhibiting Erk, Smad and P65 pathways. This study provided that the novel peptide S6 and S6-FA is potential candidate compounds for treating liver fibrosis.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9661–9674 9661–9674"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10956","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Silico Functional Annotation and Structural Characterization of Hypothetical Proteins in Bacillus paralicheniformis and Bacillus subtilis Isolated from Honey","authors":"Ahmer Bin Hafeez*,&nbsp;Subrahmanyam Sappati*,&nbsp;Radoslaw Krzemieniecki,&nbsp;Randy Worobo and Piotr Szweda,&nbsp;","doi":"10.1021/acsomega.4c0710510.1021/acsomega.4c07105","DOIUrl":"https://doi.org/10.1021/acsomega.4c07105https://doi.org/10.1021/acsomega.4c07105","url":null,"abstract":"<p ><i>Bacillus</i> species are ubiquitous and survive in competitive microbial communities under adverse environmental conditions. <i>Bacillus paralicheniformis</i> and <i>Bacillus subtilis</i> obtained from honey revealed a significant proportion of proteins within their genomes as uncharacterized hypothetical proteins (HPs). A total of 1007 HP sequences were evaluated, resulting in the successful annotation of 56 HPs by assigning specific functions to them. A systematic <i>in silico</i> approach, integrating a range of bioinformatics tools and databases to annotate functions, characterize physicochemical properties, determine subcellular localization, and study protein–protein interactions, was used. Homology and <i>de novo</i> models were generated for the HPs, coupled with iterative remodeling and molecular dynamics (MD) simulations. HPs having significant roles in sporulation, biofilm formation, motility, ion transportation, regulation of metabolic processes, DNA repair, replication, and transcription were identified. Classical MD simulations of globular and transducer membrane proteins, along with postprocessing analyses, refined our structural predictions and provided deeper insights into the stability and functional dynamics of the protein structures under physiological conditions. Moreover, we observed a correlation between the percentage of α helix, β sheet, and coil structures in globular proteins and transducer membrane proteins. The integration of iterative loop modeling, MD simulations, and Dictionary of Secondary Structure in Proteins analysis further validated our predicted models and facilitated the identification of regions critical for protein function, thereby enhancing the overall reliability and robustness of our functional annotations. Furthermore, annotation of these hypothetical proteins aids in identifying novel proteins within bacterial cells, ultimately contributing to a deeper understanding of bacterial cell biology and their use for biotechnological purposes.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"8993–9006 8993–9006"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07105","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Doping at sp2-Site in Graphene+ Monolayers as High-Capacity Nodal-Line Semimetal Anodes for Na-Ion Batteries: A DFT Study","authors":"Surila,&nbsp;Xiaodong Lv*,&nbsp;Shaolong Su,&nbsp;Bingwen Zhang and Jian Gong*,&nbsp;","doi":"10.1021/acsomega.4c0986510.1021/acsomega.4c09865","DOIUrl":"https://doi.org/10.1021/acsomega.4c09865https://doi.org/10.1021/acsomega.4c09865","url":null,"abstract":"<p >Topological semimetals, especially topological semimetallic carbon-based materials, exhibit high electrical conductivity that is resistant to disruptions from defects or impurities, making them ideal alternatives as anode materials for sodium-ion batteries (SIBs). Recently, a novel two-dimensional carbon allotrope known as graphene+ was theoretically proposed [Yu <i>et al</i>., <i>Cell Rep. Phys Sci.</i>, <i>3</i>, 100790 (<b>2022</b>)], and because of its fascinating features, it shows potential for a variety of applications. In this study, we proposed two new two-dimensional carbon-based materials named M₂C₇ (M = B and Si) monolayers, which can be obtained by doping boron and silicon atoms into graphene+ at sp²-site, and thoroughly investigated their suitability for use as SIB anode materials. We found they exhibit distinctive mechanical and electronic properties, including negative Poisson’s ratios and topological Dirac nodal-line semimetal features, along with excellent dynamic, mechanical, and thermal stability. Particularly noteworthy is that M₂C₇ (M = B and Si) monolayers show high energy densities for Na adsorption attributed to their elevated storage capacity (2028.65 and 1528.76 mA h g^–1), lower barrier energy (0.29 and 0.14 eV), and minimal volumetric variation (1.0% and 0.27%) compared to pristine graphene+ (with values of 1487.70 mA h g^–1, 0.16 eV, and 0.30%, respectively). These findings demonstrate the potential of M₂C₇ monolayers as high-performance SIB anode materials.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 9","pages":"9301–9313 9301–9313"},"PeriodicalIF":3.7,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09865","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}