Elsevier最新文献_第10页

Response to the letter to editor about "Clarifying outcome data for intermittent theta burst stimulation in adolescents: a response to Liu et al." 回复关于“澄清青少年间歇性θ波爆发刺激的结果数据：对Liu等人的回应”的致编辑信。

IF 4.9 2区医学

Journal of affective disorders Pub Date : 2026-01-01 Epub Date: 2025-09-07 DOI: 10.1016/j.jad.2025.120279

Xinyao Liu, Peiying Li, Bin Zhang

引用次数: 0

Real-world clinical data on the long-term effectiveness and safety of generic racemic ketamine treatment. 非专利消旋氯胺酮治疗的长期有效性和安全性的真实世界临床数据。

IF 4.9 2区医学

Journal of affective disorders Pub Date : 2026-01-01 Epub Date: 2025-09-08 DOI: 10.1016/j.jad.2025.120192

Clara Massaneda-Tuneu, Donel Martin, Nicholas Glozier, Adam Bayes, Thanh Vinh Cao, Nicollette Thornton, Louise Brettell, Stella Antoniou, Ana Rita Barreiros, Michaela Flynn, Vanessa Dong, Elizabeth Lun, Natasha Karunaratne, Dalia Moreno, Justine Ellis, Owen Samuels, Ian Fowler, Michael Bull, Philip B Mitchell, Colleen K Loo

{"title":"Real-world clinical data on the long-term effectiveness and safety of generic racemic ketamine treatment.","authors":"Clara Massaneda-Tuneu, Donel Martin, Nicholas Glozier, Adam Bayes, Thanh Vinh Cao, Nicollette Thornton, Louise Brettell, Stella Antoniou, Ana Rita Barreiros, Michaela Flynn, Vanessa Dong, Elizabeth Lun, Natasha Karunaratne, Dalia Moreno, Justine Ellis, Owen Samuels, Ian Fowler, Michael Bull, Philip B Mitchell, Colleen K Loo","doi":"10.1016/j.jad.2025.120192","DOIUrl":"10.1016/j.jad.2025.120192","url":null,"abstract":"Ketamine is a highly effective treatment for difficult-to-treat or treatment-resistant depression (TRD). The commercially developed intranasal spray containing S-ketamine has demonstrated short and long-term efficacy and safety in phase 3 clinical trials leading to regulatory approval for TRD in many countries. Conversely, generic racemic ketamine is prescribed 'off-label'. There is minimal data on the effectiveness and safety of generic racemic ketamine treatment of >4 weeks duration. The aim of this study was to report the effectiveness and safety of ongoing racemic ketamine treatment for TRD for up to six months in real-world clinical settings. Safety was assessed using a structured monitoring framework (Ketamine Side Effect Tool). Retrospective, deidentified data were collected and analysed from 65 patients with TRD (46.1 ± 14.9 years old; 52.3 % female) who received racemic ketamine treatments over a period of 8 weeks to 6 months. Effectiveness and safety data were summarised using descriptive statistics and frequency distributions. Data suggested effectiveness, with response rates of 35 % at 8 weeks (16/45) and 44.2 % at 6 months (19/43). Suicidality scores improved in 73.3 % of patients at their last available assessment. Similarly, the results indicated that racemic ketamine was well tolerated. Our findings suggest structured safety monitoring facilitated early identification of emerging adverse effects in a few patients, allowing prompt clinical management, with no adverse sequelae. These findings support the effectiveness and safety of long-term racemic ketamine treatment for patients with TRD and highlight the importance of using a structured safety monitoring framework in clinical care.","PeriodicalId":14963,"journal":{"name":"Journal of affective disorders","volume":" ","pages":"120192"},"PeriodicalIF":4.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145033335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Long-term treatment with lithium, valproate, and atypical antipsychotics on suicide risk in patients with bipolar disorder: A nationwide retrospective cohort study. 长期使用锂、丙戊酸盐和非典型抗精神病药物治疗双相情感障碍患者的自杀风险：一项全国性的回顾性队列研究

IF 4.9 2区医学

Journal of affective disorders Pub Date : 2026-01-01 Epub Date: 2025-09-08 DOI: 10.1016/j.jad.2025.120264

Sol A Park, Serhim Son, Bum Sik Tae, Hangseok Choi, Jong-Hyun Jeong, Ho-Kyoung Yoon, Cheolmin Shin, Do-Young Kwon, Young-Hoon Ko

{"title":"Long-term treatment with lithium, valproate, and atypical antipsychotics on suicide risk in patients with bipolar disorder: A nationwide retrospective cohort study.","authors":"Sol A Park, Serhim Son, Bum Sik Tae, Hangseok Choi, Jong-Hyun Jeong, Ho-Kyoung Yoon, Cheolmin Shin, Do-Young Kwon, Young-Hoon Ko","doi":"10.1016/j.jad.2025.120264","DOIUrl":"10.1016/j.jad.2025.120264","url":null,"abstract":"Background: Patients with bipolar disorder exhibit higher suicide and mortality rates than the general population, owing to suicidal behaviors. This study examined the long-term effects of lithium, valproate, and atypical antipsychotics on suicide attempts and suicides among Korean patients with bipolar disorder.Methods: This retrospective study used Korean healthcare claims data of 44,694 individuals (mean age 31.09 ± 9.81 years; 58.07 % female) with at least two principal diagnoses of bipolar disorder and at least two prescriptions for lithium, valproate, carbamazepine, or atypical antipsychotics (risperidone, quetiapine, olanzapine, aripiprazole, and ziprasidone) between 2002 and 2020. We examined the risk of suicide attempts and suicide during the period with each drug using Cox proportional regression.Results: The risk of suicide incidents decreased by 39.2 % and 26.0 % during treatment with lithium alone (hazard ratio [HR] 0.608, 95 % confidence interval [CI] 0.434-0.852) and valproate alone (HR 0.740, 95 % CI 0.577-0.949), respectively, compared to that without lithium, valproate, or atypical antipsychotics. In the within-individual analysis, the HR for suicide incidents was 0.154 during treatment with lithium and atypical antipsychotics (95 % CI 0.055-0.428). When lithium, valproate, and atypical antipsychotics were combined, the HR was 0.235 (95 % CI 0.056-0.980). The HRs were 0.251 (95 % CI 0.090-0.698) for valproate alone and 0.302 (95 % CI 0.152-0.599) for valproate in combination with atypical antipsychotics.Conclusions: Suicide risk decreased during treatment with lithium or valproate alone. In patients with bipolar disorder who are at a high risk of suicide, atypical antipsychotics were associated with a reduced risk of suicide when combined with lithium or valproate.","PeriodicalId":14963,"journal":{"name":"Journal of affective disorders","volume":" ","pages":"120264"},"PeriodicalIF":4.9,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145033365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A novel colorimetric detection based on bifunctionalized gold nanoparticle combined with machine learning and deep learning models to identify microbial transglutaminase in foods. 基于双功能化金纳米颗粒结合机器学习和深度学习模型的新型比色检测方法鉴定食品中的微生物转谷氨酰胺酶。

IF 6.1 1区化学

Talanta Pub Date : 2026-01-01 Epub Date: 2025-06-30 DOI: 10.1016/j.talanta.2025.128533

Shihong Li, Xia Liu, Xu Geng, Weiwei Han, Tao Li

{"title":"A novel colorimetric detection based on bifunctionalized gold nanoparticle combined with machine learning and deep learning models to identify microbial transglutaminase in foods.","authors":"Shihong Li, Xia Liu, Xu Geng, Weiwei Han, Tao Li","doi":"10.1016/j.talanta.2025.128533","DOIUrl":"10.1016/j.talanta.2025.128533","url":null,"abstract":"Microbial transglutaminase (mTG) is widely used in the food industry to enhance the appearance and texture of meat and fish products, as well as the smoothness and richness of dairy products. However, the undisclosed excessive addition of mTG contributes to various health issues, including celiac disease with intestinal leakage, anemia, osteoporosis, dermatitis, and other parenteral symptoms. In this study, we developed a novel method combining gold nanoparticles (AuNPs), machine learning, and deep learning to study mTG activity in both aqueous solutions and diverse processed foods. Our results demonstrate that this colorimetric method, based on bifunctionalized AuNPs, exhibits sufficient sensitivity to detect pure mTG down to 0.01U and spans a detection range from 0.01U to 1U. Based on the colorimetric changes of gold nanoparticles, we constructed a dataset of 648 mTG concentration-absorbance data points from 6 different food types. We employed machine learning algorithms, including Decision Tree (DT), Random Forest (RF), and Multilayer Perceptron (MLP), to predict mTG concentration based on the colorimetric signal in various foods. Notably, the MLP model achieved a high prediction accuracy of 0.96. Blind tests on six types of supermarket-purchased meat, seafood, and dairy products showed predictions consistent with expected mTG levels. This study establishes an efficient strategy for the identification and prediction of mTG activity in a wide range of food products.","PeriodicalId":435,"journal":{"name":"Talanta","volume":"296 ","pages":"128533"},"PeriodicalIF":6.1,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phenanthrenes as anti-liver cancer agents: A computational pipeline to tubulin inhibition. 菲菲类抗肝癌药物：微管蛋白抑制的计算管道。

IF 6.1 1区化学

Talanta Pub Date : 2026-01-01 Epub Date: 2025-06-25 DOI: 10.1016/j.talanta.2025.128504

Saida Meliani, Rafik Menacer, Emilio Benfenati

{"title":"Phenanthrenes as anti-liver cancer agents: A computational pipeline to tubulin inhibition.","authors":"Saida Meliani, Rafik Menacer, Emilio Benfenati","doi":"10.1016/j.talanta.2025.128504","DOIUrl":"10.1016/j.talanta.2025.128504","url":null,"abstract":"The rising incidence of liver cancer highlights the urgent need for novel therapies targeting crucial molecular mediators such as tubulin, a key protein involved in cancer cell proliferation. This study aims to address this need through a robust pipeline combining QSAR, molecular docking, dynamics, and ADME to identify new promising anti-liver-cancer agents, with a focus on virtual screening of purchasable Aldrich® Market Select phenanthrene analogs. A QSAR model with 92.7 % predictive accuracy highlighted HeavyAtomCount and Chi1n as pivotal structural descriptors correlating with anti-proliferative activity in HepG2 cells. Subsequently, QSAR-based virtual screening enabled the identification of top candidates based on their anti-proliferative potential. Virtual screening via molecular docking prioritized compound 31, which exhibited exceptional binding affinity (-8.684 kcal/mol) at tubulin's colchicine site. ADME profiling confirmed favorable pharmacokinetics and low BBB permeability for lead candidates. Molecular dynamics (MD) simulations (200 ns) further validated compound 31's stability, indicative of a tightly bound conformation. By integrating QSAR, docking, ADME, and MD, this work establishes a computationally rigorous pipeline for anticancer drug discovery, offering phenanthrene-based scaffolds as candidates for in vitro testing. These results not only elucidate structure-activity principles for tubulin inhibition but also provide a pipeline for accelerating drug discovery, especially novel anticancer agents.","PeriodicalId":435,"journal":{"name":"Talanta","volume":"296 ","pages":"128504"},"PeriodicalIF":6.1,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An analytical methodology for the determination of cadmium bound to whey-proteins by laser-induced breakdown spectroscopy at low pressures. 低压激光诱导击穿光谱法测定乳清蛋白结合镉的分析方法。

IF 6.1 1区化学

Talanta Pub Date : 2026-01-01 Epub Date: 2025-06-30 DOI: 10.1016/j.talanta.2025.128537

İlayda Yaman Erdoğrul, Şerife H Yalçın

{"title":"An analytical methodology for the determination of cadmium bound to whey-proteins by laser-induced breakdown spectroscopy at low pressures.","authors":"İlayda Yaman Erdoğrul, Şerife H Yalçın","doi":"10.1016/j.talanta.2025.128537","DOIUrl":"10.1016/j.talanta.2025.128537","url":null,"abstract":"In this study, a dried-droplet LIBS methodology for determining cadmium in cow milk has been developed. The performance of the methodology was shown by standard and real protein samples. A standard protein, bovine serum albumin (BSA), and whey protein extracted from skim cow milk were incubated in standard Cd solutions, and the complex solution was filtered through cut-off filters by centrifugation. The unreacted cadmium in the filtrate and Cd-bound protein in the filtered fraction were loaded separately onto a Si-wafer substrate and analyzed via dried-droplet LIBS methodology. Measurements were performed at reduced pressures by taking advantage of the signal enhancement effect. The optimum pressure for most Cd emission lines was found to be 100 mbar. It has been shown that the dried-droplet LIBS methodology at reduced pressures can be used for the identification and determination of free and protein-bound Cd in the whey matrix. The concentration-based detection limit of Cd bound to whey proteins was determined to be 20.2 ng mL-1, which corresponds to as low as 10 pg in absolute amount with a sample volume of 500 nL. The LOQ value is estimated as 67.3 ng mL-1 and 33.3 pg, in terms of concentration unit and absolute amount, respectively. The use of small sample volumes is important in the analysis of limited amounts of samples, such as body fluids. Preconcentration studies with multiple loadings of the sample on the same spot resulted in improvements in concentration-based detection. 8 ng mL-1 Cd in the whey matrix that could not be determined by a single droplet loading due to being below the detection limit; could be determined after 10 consecutive loadings. The methodology may also be applied to the determination of other toxic metals bound to proteins for food quality control.","PeriodicalId":435,"journal":{"name":"Talanta","volume":"296 ","pages":"128537"},"PeriodicalIF":6.1,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Coupling of iron (II) phthalocyanine and layered double hydroxide via carbon nanotubes media with pyrolysis-free for high-stability rechargeable zinc-air batteries. 高稳定性可充电锌空气电池用无热解碳纳米管介质偶联酞菁铁与层状双氢氧化物。

IF 9.7 1区化学

Journal of Colloid and Interface Science Pub Date : 2026-01-01 Epub Date: 2025-08-06 DOI: 10.1016/j.jcis.2025.138629

Zhaotian Chen, Juan Wang, Sibudjing Kawi, Qin Zhong

{"title":"Coupling of iron (II) phthalocyanine and layered double hydroxide via carbon nanotubes media with pyrolysis-free for high-stability rechargeable zinc-air batteries.","authors":"Zhaotian Chen, Juan Wang, Sibudjing Kawi, Qin Zhong","doi":"10.1016/j.jcis.2025.138629","DOIUrl":"10.1016/j.jcis.2025.138629","url":null,"abstract":"Developing high-efficiency bifunctional electrocatalysts capable of overcoming the sluggish kinetics of oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is an urgent challenge for rechargeable zinc-air batteries (RZABs). Herein, we successfully prepared an excellent bifunctional catalysts through facile pyrolysis-free method. Nickel/iron layered double hydroxide (NiFe-LDH) with OER activity was in situ grown on carbon nanotubes (CNTs) and iron (II) phthalocyanine (FePc) with ORR activity was introduced through π-π interaction and covalent functionalization. Furthermore, the intervention of CNTs transform the electronic structure of NiFe-LDH to further enhance OER activity, while solve the problems of poor electrical conductivity and aggregation of FePc. The prepared bifunctional catalyst FePc-LDH@CNTs exhibits preeminent electrocatalystic performance for ORR (E1/2 = 0.815 V) as well as OER (Ej=10 = 1.447 V). It displays a prominent bifunctionality which ΔE is only 0.632 V. Moreover, the liquid RZABs based on the FePc-LDH@CNTs demonstrate a significant specific capacity (810.4 mAh g-1) and robust stability (840 h), superior to commerical Pt/C + RuO2. As flexible RZABs, it maintains superb stability (100 h) and can drive water splitting to produce H2 smoothly. In addition, the reasons for the failure are dissected by analyzing the components of the battery after cycles. This study provides a novel facile direction to prepare high-efficient and stable bifunctional oxygen electrocatalysts without pyrolysis.","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"701 ","pages":"138629"},"PeriodicalIF":9.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144811484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Regulating Zn²⁺ flux and transport behavior with CF₃-functionalized UiO-66 modified separator for high-performance aqueous zinc-ion batteries. 用cf3功能化UiO-66改性锌离子电池分离器调节Zn2+通量和输运行为

IF 9.7 1区化学

Journal of Colloid and Interface Science Pub Date : 2026-01-01 Epub Date: 2025-08-06 DOI: 10.1016/j.jcis.2025.138636

Miao Yu, Jiale Li, Zehua Li, Jiawei Mu, Wenjie Si, Tiantian Li, Wenji Zheng, Yan Dai, Xiangcun Li, Gaohong He

{"title":"Regulating Zn2+ flux and transport behavior with CF3-functionalized UiO-66 modified separator for high-performance aqueous zinc-ion batteries.","authors":"Miao Yu, Jiale Li, Zehua Li, Jiawei Mu, Wenjie Si, Tiantian Li, Wenji Zheng, Yan Dai, Xiangcun Li, Gaohong He","doi":"10.1016/j.jcis.2025.138636","DOIUrl":"10.1016/j.jcis.2025.138636","url":null,"abstract":"The increasing demand for more sustainable and safer energy storage systems has driven significant interest in finding alternatives to conventional lithium-ion batteries. Rechargeable aqueous zinc-ion batteries (AZIBs) have emerged as promising candidates due to their high theoretical capacity and the natural abundance of Zn. However, the performance of AZIBs is often limited by the instability of Zn anodes, leading to challenges such as dendrite formation, side reactions, and poor cycling stability. To address these issues, a novel modification strategy is proposed for glass fiber (GF) separators by incorporating trifluoromethyl-functionalized UiO-66 (CF3-UiO-66 and (CF3)2-UiO-66) through a one-step hydrothermal synthesis. This modification significantly enhances the separator's ability to regulate Zn2+ flux, accelerates the de-solvation process, and effectively suppresses dendrite growth. The (CF3)2-UiO-66@GF separator demonstrates outstanding electrochemical performance, achieving stable cycling in Zn||Zn symmetric cells for over 2000 h at 2 mA cm-2 and 1 mAh cm-2, with an extended lifespan of more than 800 h at 5 mA cm-2 and 2 mAh cm-2. Full cells equipped with this separator exhibit superior rate performance and enhanced capacity retention, underscoring the potential of this separator engineering strategy for advancing the performance and practical application of AZIBs.","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"701 ","pages":"138636"},"PeriodicalIF":9.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144811541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A photothermal-promoted cascade nanozyme to enhance hydroxyl radical/nitric oxide generation for reactive oxygen species-modulated catalytic/gas therapy. 一种光热促进级联纳米酶，用于增强羟基自由基/一氧化氮的生成，用于活性氧物种调节的催化/气体治疗。

IF 9.7 1区化学

Journal of Colloid and Interface Science Pub Date : 2026-01-01 Epub Date: 2025-08-06 DOI: 10.1016/j.jcis.2025.138653

Linna Chang, Yan Qin, Zhou Shen, Di Wu, Xiaoping Yin, Leyong Zeng

{"title":"A photothermal-promoted cascade nanozyme to enhance hydroxyl radical/nitric oxide generation for reactive oxygen species-modulated catalytic/gas therapy.","authors":"Linna Chang, Yan Qin, Zhou Shen, Di Wu, Xiaoping Yin, Leyong Zeng","doi":"10.1016/j.jcis.2025.138653","DOIUrl":"10.1016/j.jcis.2025.138653","url":null,"abstract":"Reactive oxygen species (ROS) are critical in tumor therapy, but the antioxidant tumor microenvironment severely restricts the ROS-modulated antitumor efficacy. In this study, a photothermal-promoted cascade nanozyme (MnO2@Lap/PAH/L-Arg@Au) was constructed by modifying β-lapachone (β-Lap), poly(allylamine hydrochloride) (PAH), and L-arginine (L-Arg) and depositing gold nanoparticles (AuNPs) on hollow manganese dioxide (MnO2), enhancing ROS-modulated catalytic/gas combination therapy. The pH- and glutathione-responsive hollow MnO2 degradation released β-Lap to elevate the generation of hydrogen peroxide (H2O2), which substantially activated and AuNPs-mediated hydroxyl radical (·OH) generation. Moreover, H2O2/·OH induces L-Arg to produce highly toxic nitric oxide (NO), and the Au nanoshell with high photothermal conversion efficiency (38.6 %) further enhanced ROS/NO generation. By reducing adenosine triphosphate production and inducing mitochondrial dysfunction, the combination of photothermal/catalytic/gas therapy greatly triggered cell apoptosis and inhibited tumor growth. Thus, the developed MnO2@Lap/PAH/L-Arg@Au nanozyme established a dynamic cascade pathway of \"ROS-driven NO release\", and achieved photothermal-promoted catalytic/gas therapy.","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"701 ","pages":"138653"},"PeriodicalIF":9.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144815490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self-building sodium modified g-C₃N₄/CN for fast kinetics in sodium‑sulfur batteries by first-principles calculations. 基于第一性原理计算的自构建钠修饰g-C3N4/CN在钠硫电池中的快速动力学。

IF 9.7 1区化学

Journal of Colloid and Interface Science Pub Date : 2026-01-01 Epub Date: 2025-08-19 DOI: 10.1016/j.jcis.2025.138780

Wanlin Xu, Bensen Ye, Qi Wu

{"title":"Self-building sodium modified g-C3N4/CN for fast kinetics in sodium‑sulfur batteries by first-principles calculations.","authors":"Wanlin Xu, Bensen Ye, Qi Wu","doi":"10.1016/j.jcis.2025.138780","DOIUrl":"10.1016/j.jcis.2025.138780","url":null,"abstract":"The development of triple-functional catalysts to inhibit the shuttle effect of polysulfide (NaPSs) and speed up the kinetics of charge-discharge events is crucial to advance the practical use of sodium‑sulfur batteries (NaSBs). However, the application of g-C3N4 and CN as sulfur hosts in NaSBs is hindered by their inherently low electrical conductivity and high energy barriers for Na+ migration. In this work, the density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations reveal that the Na atoms have a tendency to favor a \"self-building\" process, which result in the formation of Na@g-C3N4 and Na@CN after the initial discharge. Notably, within the Na-embedded substrates, the trapped Na effectively balances the polarity of the N6 cavity, accompanied with a moderate binding with NaPSs and effective dissociation of Na2S. Electronic structure analysis reveals that the incorporation of Na significantly enhances the electrical conductivity of g-C3N4/CN and creates efficient channels for Na+ diffusion. This promotes the transport of Na+ with lower migration energy barriers (0.61 and 0.69 eV) in Na@g-C3N4 and Na@CN, thereby accelerating the dynamic transformation and desorption of intermediates. Overall, this study offers new insights into the structural evolution mechanisms of g-C3N4 and CN, and provides valuable guidance for the subsequent design and experimental research of high-performance Na-S battery catalysts.","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"701 ","pages":"138780"},"PeriodicalIF":9.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144937906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0