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Robust correlated magnetic moments in end-modified graphene nanoribbons 端部改性石墨烯纳米带中的稳健相关磁矩
IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-10 DOI: 10.1016/j.cartre.2024.100377

We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model, beyond a mean-field approximation. First, we carry out a comprehensive comparison of various approaches for accommodating di-hydrogenation configurations at the AGNR ends. We demonstrate that the application of an on-site potential to the modified carbon atom, coupled with the addition of an electron, replicates phenomena such as the experimentally observed reduction of the bulk-states (BS) gap. These results for the density of states (DOS) and electronic densities align closely with those obtained through a method explicitly designed to account for the orbital properties of hydrogen atoms. Furthermore, our study enables a clear differentiation between magnetic moments already described in a mean-field (MF) approach, which are spatially confined to the same sites as the topological end-states (ES), and correlation-induced magnetic moments, which exhibit localization along all edges of the AGNRs. Notably, we show the robustness of these correlation-induced magnetic moments relative to end modifications, within the scope of the method we employ.

我们对端部修饰的 7 原子宽扶手石墨烯纳米带(AGNR)的电子和磁特性进行了理论研究。我们的研究是在平均场近似之外的单带哈伯德模型框架内进行的。首先,我们全面比较了在 AGNR 两端容纳二氢化构型的各种方法。我们证明,对修饰碳原子施加现场电势,再加上一个电子,可以复制实验观察到的体态(BS)间隙减小等现象。这些关于状态密度(DOS)和电子密度的结果与通过一种明确用于解释氢原子轨道特性的方法所获得的结果非常一致。此外,我们的研究还明确区分了平均场(MF)方法中已描述的磁矩(空间上局限于拓扑末态(ES)的相同位点)和相关诱导磁矩(沿着 AGNR 的所有边缘表现出定位)。值得注意的是,在我们采用的方法范围内,我们展示了这些相关诱导磁矩相对于末端修正的稳健性。
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引用次数: 0
A molecular dynamics investigation of laminar pyrocarbons elasticity up to high-temperatures 层状碳氢化合物高温弹性的分子动力学研究
IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-09 DOI: 10.1016/j.cartre.2024.100376

The mechanical properties of anisotropic carbons such as the pyrocarbon (pyC) matrices in C/C composites remain poorly documented, especially at elevated temperatures where these materials find most of their applications. We provide here a comprehensive molecular dynamics investigation of the high temperature – up to 4000 K – elastic behavior of six nanoscale pyC models in the context of fast temperature increases, not allowing for major structural modifications such as graphitization. We show that the structure of the most anisotropic and less disordered carbons, like the rough laminar (RL) pyC, is mostly not affected by annealing at the nanosecond timescale, aside from healing unstable defects like two-coordinated atoms at graphene edges. Conversely, highly disordered and less anisotropic carbons like the smooth laminar (SL) pyC show some significant rearrangements at grain boundaries and the development of some limited microporosity. The elastic constants of all highly anisotropic models moderately decrease with increasing temperature, somehow similarly to what is observed for graphite. Elastic constants of the SL pyC show a stronger decrease at high temperature, due to the decrease in density even though all models retain an important degree of stiffness up to 4000 K.

各向异性碳(如碳/碳复合材料中的热碳(pyC)基体)的机械特性仍然鲜有记载,尤其是在这些材料应用最广泛的高温环境下。我们在此对六种纳米级 pyC 模型的高温(高达 4000 K)弹性行为进行了全面的分子动力学研究,研究的背景是温度的快速升高,不允许出现石墨化等重大结构变化。我们的研究表明,各向异性最强、无序程度较低的碳,如粗糙层状(RL)pyC,其结构大多不受纳秒级退火的影响,除了石墨烯边缘两配位原子等不稳定缺陷的愈合。相反,像光滑层状(SL)pyC 这样高度无序且各向异性较低的碳则会在晶界处出现一些明显的重排,并形成一些有限的微孔。所有高度各向异性模型的弹性常数都会随着温度的升高而适度降低,这与石墨的情况类似。SL pyC 的弹性常数在高温下的下降幅度更大,这是由于密度的降低,尽管所有模型在 4000 K 以下都保留了很大程度的刚度。
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引用次数: 0
Structural and magnetic properties of nitrogen-doped carbon materials derived from an ionic liquid precursor 离子液体前驱体掺氮碳材料的结构和磁性能
IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-06-25 DOI: 10.1016/j.cartre.2024.100375
Moeka Taniguchi , Hironori Ogata , Masaru Tachibana

In this report, effects of pyrolysis conditions on the structure and magnetic properties of nitrogen-doped graphitic carbon materials prepared from 1-Buthyl-3-methyl imidazolium tricyano methanide ( [BMIm] [TCM]) ionic liquids(ILs) were investigated. It was found that nitrogen-containing graphitic carbon was formed under pyrolysis temperature of 400 °C or higher. Under the experimental conditions, the maximum nitrogen content of the obtained sample was C4N1.10 at a pyrolysis temperature of 400 °C and it was found that the nitrogen content in the obtained samples decreased with increasing pyrolysis temperature. Ferromagnetism was not observed in all the obtained samples to 2 K. From the value of the orbital diamagnetic susceptibility and XRD, it was found that the obtained sample had the structural characteristics of soft carbon.

本报告研究了热解条件对以 1-丁基-3-甲基咪唑鎓三氰基甲烷化物([BMIm] [TCM])离子液体(ILs)制备的掺氮石墨碳材料的结构和磁性能的影响。研究发现,在 400 ℃ 或更高的热解温度下会形成含氮石墨碳。在实验条件下,热解温度为 400 ℃ 时,所获样品的最大含氮量为 C4N1.10,并且发现所获样品的含氮量随热解温度的升高而降低。从轨道二磁感应强度值和 XRD 可以看出,所获得的样品具有软碳的结构特征。
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引用次数: 0
Hydrogenated graphene support for accelerating alkaline hydrogen evolution reaction 用于加速碱性氢进化反应的氢化石墨烯支架
IF 3.1 Q3 Materials Science Pub Date : 2024-06-20 DOI: 10.1016/j.cartre.2024.100374
Siyi Jia , Mei Hong , He Xiao , Xingchen Liu , Xili Tong

Up to now, Platinum is still wildly regarded as the state-the-art catalyst toward hydrogen evolution reaction (HER) in acid, however alkaline HER is limited by its poor activity for water dissociation. In this regard, hydrogenated graphene (HG) was emerged as a functional support to boost alkaline HER for Pt catalysts. As a result, the optimized Pt/HG (4.15 % wt Pt) showed a wonderful activity in terms of an overpotential of 54 mV at 10 mA cm−2 as well as a Tafel slope of 30.28 mV dec−1, superior to the counterparts and even 20 wt% commercial Pt/C. Such a high activity was attributed to the fact HG can optimize electronic state and exposed facet of Pt to accelerate alkaline HER. In addition, density function theory (DFT) calculation revealed the energy barrier for H transfer from HG to Pt only required 0.02 eV, in line with experimental analysis. This work provides a promising strategy to design advanced catalysts toward alkaline HER and beyond.

迄今为止,铂仍被广泛认为是最先进的酸性氢进化反应(HER)催化剂,但碱性氢进化反应却因其较差的水解离活性而受到限制。为此,氢化石墨烯(HG)作为一种功能性载体应运而生,以提高铂催化剂的碱性氢催化反应活性。结果,优化后的 Pt/HG(4.15% wt Pt)显示出了极高的活性,在 10 mA cm-2 时过电位为 54 mV,Tafel 斜率为 30.28 mV dec-1,优于同类催化剂,甚至优于 20 wt% 的商用 Pt/C。如此高的活性归因于 HG 可以优化铂的电子状态和暴露面,从而加速碱性 HER。此外,密度函数理论(DFT)计算显示,HG 向铂转移 H 的能量势垒只需要 0.02 eV,与实验分析结果一致。这项工作为设计先进的催化剂以实现碱性 HER 及其他目标提供了一种前景广阔的策略。
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引用次数: 0
Synthesis and thermophysical property characterization of aqueous graphene quantum dot dispersions for air-conditioning applications 用于空调应用的水性石墨烯量子点分散体的合成与热物理性质表征
IF 3.1 Q3 Materials Science Pub Date : 2024-06-13 DOI: 10.1016/j.cartre.2024.100372
Mahdi Motamedi , Xiaoran Zheng , Pramod Koshy , Robert A. Taylor

Air-conditioning systems are on track to demand most of the electricity consumed by buildings around the world. The authors propose that dispersing quantum dots into the chilled water loops of air-conditioners represents a path towards improving the efficiency of air-conditioners. As such, the thermophysical properties of carbon-based quantum dot ‘nanofluids’ (e.g., nanoparticles dispersed in liquids) are presented in this study for sub-ambient temperatures (5–15°C)—an under-explored temperature range which requires understanding for air-conditioning applications. This study also explores dispersion stability and materials compatibility—another under-explored area in the literature which is required for commercial uptake. In this study, carbon quantum dots were synthesized via the hydrothermal route and characterized with UV–Vis, FT-IR, Raman spectroscopy, and TEM. Next, the thermophysical properties of specific heat capacity, thermal conductivity, and viscosity of the nanofluids were experimentally measured between 5 and 15°C (not previously reported for aqueous quantum dots). The highest thermal conductivity enhancement was ∼11% (compared to DI water) for 0.3 wt.% at ∼11 °C. Finally, the stability of the fluid was monitored over time and after exposing the fluids to common materials used in air-conditioning systems (e.g., copper, brass, and stainless steel). Unchanged UV–Vis spectra and the lack of sedimentation indicate that the developed dispersions are indeed suitable for chilled water air-conditioning applications.

空调系统即将消耗全球建筑物的大部分电力。作者提出,将量子点分散到空调的冷冻水回路中是提高空调效率的一条途径。因此,本研究介绍了碳基量子点 "纳米流体"(例如,分散在液体中的纳米粒子)在亚环境温度(5-15°C)下的热物理性质--这是一个尚未充分开发的温度范围,需要对空调应用有所了解。本研究还探讨了分散稳定性和材料兼容性--这是文献中另一个未充分探讨的领域,也是商业应用所必需的。本研究通过水热法合成了碳量子点,并用紫外可见光、傅立叶变换红外光谱、拉曼光谱和 TEM 对其进行了表征。接着,实验测量了纳米流体在 5 至 15 摄氏度之间的热物理性质,包括比热容、热导率和粘度(之前未报道过水性量子点)。与去离子水相比,0.3 wt.%的纳米流体在 11 °C时的热导率提高了 11%。最后,对液体的稳定性进行了长期监测,并将液体暴露于空调系统中常用的材料(如铜、黄铜和不锈钢)。紫外可见光谱没有变化,也没有沉淀,这表明所开发的分散体确实适用于冷水空调应用。
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引用次数: 0
Machine learning insight into inhibition efficiency modelling based on modified graphene oxide of diaminohexane (DAH-GO) and diaminooctane (DAO-GO) 基于二氨基己烷(DAH-GO)和二氨基辛烷(DAO-GO)的改性氧化石墨烯的机器学习对抑制效率建模的启示
Q3 Materials Science Pub Date : 2024-06-11 DOI: 10.1016/j.cartre.2024.100373
Kabiru Haruna , Sani I. Abba , Jamil Usman , A.G. Usman , Abdulrahman Musa , Tawfik A. Saleh , Isam H. Aljundi

The effective prediction of corrosion inhibition efficiency (%IE) of modified graphene oxides (GOs); diaminohexane-modified graphene oxide (DAH-GO) and diaminooctane-modified graphene oxide (DAO-GO) is vital for advanced material applications. This study employs a dual-modelling scheme to predict the %IE, for this purpose, four stand-alone machine learning (ML) models (Multivariate Regression (MVR), Gaussian Process Regression (GPR), Adaptive Neuro-Fuzzy Inference System (ANFIS), and Neural Network (NN)), and five simple averaging (SA) ensemble paradigms (MVR-SA, GPR-SA, ANFIS-SA, NN-SA, and Decision Tree-SA (DT-SA)). Feature selection processes were carried out to develop three distinct models, leading to a comprehensive comparative analysis. The results demonstrated that the non-linear stand-alone models (GPR, ANFIS, NN) significantly outperform the linear MVR model, with the M2 model configuration yielding the highest performance across all models. Remarkably, GPR-M2 achieved perfect model tuning with zero error rates, indicating its superior predictive capabilities. Ensemble techniques further improved performance, reflecting the experimental data's complexities in %IE modelling. The hierarchical order of performance in the training phase in the testing phase is DT-SA < MVR-SA < ANFIS-SA < NN-SA < GPR-SA. The GPR-SA ensemble emerged as the most accurate technique, substantially enhancing the predictive accuracy of the ensemble models by up to 67.73% in the training phase and 50.71% in the testing phase. These findings suggest the potential of GPR-SA in boosting the performance of ensemble approaches in material science applications. The study recommended a promising future for ML in the development and application of corrosion-inhibitors.

有效预测改性石墨烯氧化物(GOs)、二氨基己烷改性氧化石墨烯(DAH-GO)和二氨基辛烷改性氧化石墨烯(DAO-GO)的缓蚀效率(%IE)对于先进材料的应用至关重要。本研究采用了双重建模方案来预测 IE%,为此采用了四种独立的机器学习(ML)模型(多元回归(MVR)、高斯过程回归(GPR)、自适应神经模糊推理系统(ANFIS)和神经网络(NN))以及五种简单平均(SA)集合范例(MVR-SA、GPR-SA、ANFIS-SA、NN-SA 和决策树-SA(DT-SA))。通过特征选择过程开发了三种不同的模型,从而进行了全面的比较分析。结果表明,非线性独立模型(GPR、ANFIS、NN)明显优于线性 MVR 模型,其中 M2 模型配置在所有模型中性能最高。值得注意的是,GPR-M2 实现了完美的模型调整,错误率为零,这表明它具有卓越的预测能力。集合技术进一步提高了性能,反映了 %IE 建模中实验数据的复杂性。在测试阶段,训练阶段的性能等级顺序为 DT-SA < MVR-SA < ANFIS-SA < NN-SA < GPR-SA。GPR-SA 组合是最准确的技术,在训练阶段大大提高了组合模型的预测准确性,高达 67.73%,在测试阶段提高了 50.71%。这些发现表明,GPR-SA 在提高材料科学应用中的集合方法性能方面具有潜力。该研究为 ML 在腐蚀抑制剂的开发和应用中的发展前景提出了建议。
{"title":"Machine learning insight into inhibition efficiency modelling based on modified graphene oxide of diaminohexane (DAH-GO) and diaminooctane (DAO-GO)","authors":"Kabiru Haruna ,&nbsp;Sani I. Abba ,&nbsp;Jamil Usman ,&nbsp;A.G. Usman ,&nbsp;Abdulrahman Musa ,&nbsp;Tawfik A. Saleh ,&nbsp;Isam H. Aljundi","doi":"10.1016/j.cartre.2024.100373","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100373","url":null,"abstract":"<div><p>The effective prediction of corrosion inhibition efficiency (%IE) of modified graphene oxides (GOs); diaminohexane-modified graphene oxide (DAH-GO) and diaminooctane-modified graphene oxide (DAO-GO) is vital for advanced material applications. This study employs a dual-modelling scheme to predict the %IE, for this purpose, four stand-alone machine learning (ML) models (Multivariate Regression (MVR), Gaussian Process Regression (GPR), Adaptive Neuro-Fuzzy Inference System (ANFIS), and Neural Network (NN)), and five simple averaging (SA) ensemble paradigms (MVR-SA, GPR-SA, ANFIS-SA, NN-SA, and Decision Tree-SA (DT-SA)). Feature selection processes were carried out to develop three distinct models, leading to a comprehensive comparative analysis. The results demonstrated that the non-linear stand-alone models (GPR, ANFIS, NN) significantly outperform the linear MVR model, with the M2 model configuration yielding the highest performance across all models. Remarkably, GPR-M2 achieved perfect model tuning with zero error rates, indicating its superior predictive capabilities. Ensemble techniques further improved performance, reflecting the experimental data's complexities in %IE modelling. The hierarchical order of performance in the training phase in the testing phase is DT-SA &lt; MVR-SA &lt; ANFIS-SA &lt; NN-SA &lt; GPR-SA. The GPR-SA ensemble emerged as the most accurate technique, substantially enhancing the predictive accuracy of the ensemble models by up to 67.73% in the training phase and 50.71% in the testing phase. These findings suggest the potential of GPR-SA in boosting the performance of ensemble approaches in material science applications. The study recommended a promising future for ML in the development and application of corrosion-inhibitors.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000543/pdfft?md5=a20d8003d5b921de8be788888ef22dda&pid=1-s2.0-S2667056924000543-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141325300","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
Effect of band gap of graphene oxide on interaction with bovine serum albumin: Correlation of band gap with sensitivity 氧化石墨烯的带隙对与牛血清白蛋白相互作用的影响:带隙与灵敏度的相关性
Q3 Materials Science Pub Date : 2024-06-01 DOI: 10.1016/j.cartre.2024.100367
Rachana Kumar , Rashmi Gautam , Ankit Singh , Suyashi Singh , Pramod Kumar

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.

在开发新的可靠预后工具方面,基于超材料的生物传感器设备是一个新兴的潜在领域。超材料的特殊设计提供了健康或病变组织的特征频率特性。在目前的工作中,我们研究了以氧化石墨烯(GO)为探针的单分裂共振装置(SSR),用于加速和选择性检测牛血清白蛋白(BSA)。此外,我们还使用了不同带隙的 GO 来解释结构与性能之间的关系。我们还采用了光谱学方法来进一步支持 SSR 结果。1 ppm 的 mGO-0.5 溶液(带隙 ∼ 1.35 eV)显示,随着 BSA 含量的增加,灵敏度也在不断提高。SSR 生物传感器的效价系数(FoM)也从 57 提高到 82,计算出的 mGO-1 的最高 Q 因子为 47,使其成为探针分子的理想候选分子。这项工作确定了 GO 功能化程度与物理参数(即对蛋白质分子的活性带隙)之间的相关性。此外,由于 SSR 设备使用大波长辐射,具有高分辨率和分析物定量估算的准确性,因此是潜在的非侵入性使用点便携式诊断和早期疾病诊断设备。
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引用次数: 0
Structural optimization and electrocatalytic hydrogen production performance of carbon-based composites: A mini-review 碳基复合材料的结构优化和电催化制氢性能:微型综述
Q3 Materials Science Pub Date : 2024-06-01 DOI: 10.1016/j.cartre.2024.100363
Yixuan Huang, Mengyao Li, Tianyue Liang, Yingze Zhou, Peiyuan Guan, Lu Zhou, Long Hu, Tao Wan, Dewei Chu

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 (ΔGH*) 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.

近年来,能源需求大幅增加,迫切需要开发一种高效且不含贵金属的可再生能源系统。氢能是一种资源丰富的环保能源,可以在不排放温室气体的情况下解决能源需求大的问题。然而,电解水制氢技术催化剂发展缓慢,主要原因是电解水制氢工艺复杂、制氢效率低、电极材料活性弱、成本高。在非贵金属基催化剂中,碳基材料具有高导电性、化学键可调控、形貌易修饰等特点,有利于实现高效制氢,但纯碳复合材料存在表面活性位点少、氢键能未调控等问题,有待进一步优化。本文从反应热力学和动力学的角度分析和讨论了电催化制氢的原理。电催化制氢的热力学由氢吸附的吉布斯自由能(ΔGH*)和电极电位(E)反映。电催化制氢过程的反应动力学由过电位、塔菲尔斜率和交换电流密度反映。此外,还总结了碳基复合材料的结构优化方法和结构优化后的制氢性能。碳基复合材料的结构优化方法主要包括引入活性位点、提高导电性、增加比表面积和引入自支撑材料。最后,对碳基复合材料电催化制氢性能的发展方向和存在的问题进行了展望。
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引用次数: 0
Design and synthesis of Co@NiSe catalyst for efficient 2e− ORR in neutral electrolyte: Effect of electronic structure engineering 设计和合成用于中性电解质中高效 2e- ORR 的 Co@NiSe 催化剂:电子结构工程的影响
Q3 Materials Science Pub Date : 2024-06-01 DOI: 10.1016/j.cartre.2024.100365
Jing Dou , Xingyu Lu , Di Wang , Xuanzhi Wang , Wei Qi

Two-electron oxygen reduction reaction (2e ORR) generating hydrogen peroxide (H2O2) 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 H2O2 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 ORR catalytic activity of the catalysts exhibited a positive linear dependence on the content of Ni2+ 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 ORR system.

目前,在中性电解质中产生过氧化氢(H2O2)的双电子氧还原反应(2e- ORR)正面临着重大的科学挑战。在此,我们采用直接电子转移和缺陷工程方法合成了一种掺杂 Co 的 NiSe 混合催化剂,以提高该反应体系的效率。与中性电解质中的原始 NiSe 材料相比,Co@NiSe 催化剂的 H2O2 选择性提高了 53.1%,这表明 Co 掺杂有效地调节了 NiSe 的电子结构。令人印象深刻的是,催化剂的 2e- ORR 催化活性与 Ni2+ 物种的含量呈正线性关系。本研究证明了通过杂原子掺杂提高过渡金属基催化剂在中性电解质中活性的可能性,为设计高效 2e- ORR 系统构建了基本的结构-功能关系。
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引用次数: 0
Recent progress of molybdenum disulfide/carbon composites for electrochemical hydrogen evolution reaction 用于电化学氢进化反应的二硫化钼/碳复合材料的最新研究进展
Q3 Materials Science Pub Date : 2024-06-01 DOI: 10.1016/j.cartre.2024.100364
Peiling Liu , Jing Cao , Yongbing Yuan, Cen Zhang

As a star two-dimensional material, molybdenum disulfide (MoS2) 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 MoS2 is one of the popular strategies to improve the electrical conductivity and increase the exposure of catalytically active sites for constructing highly efficient MoS2-based electrocatalysts. Herein, in this review, we firstly gave a brief introduction of the MoS2 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 MoS2 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.

作为一种新型二维材料,二硫化钼(MoS2)因其低廉的价格、特殊的物理化学特性和较小的理论氢吸附吉布斯自由能,在电化学氢进化反应(HER)领域显示出良好的发展潜力。然而,电导率差和惰性基面等缺点阻碍了其进一步提高氢进化反应活性。因此,采用导电性好、比表面积大的碳材料与 MoS2 复合,是提高导电性、增加催化活性位点暴露以构建基于 MoS2 的高效电催化剂的常用策略之一。在这篇综述中,我们首先简要介绍了 MoS2 的结构和 HER 的基本原理。然后,详细总结了利用不同碳材料提高 MoS2 HER 活性的合成方法、催化性能和反应机理。最后,展望了在碳材料辅助下制备高活性、低成本电催化剂的现有问题和未来机遇。
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引用次数: 0
期刊
Carbon Trends
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