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Covalent Organic Frameworks Meet Titanium Oxide. 共价有机框架与氧化钛相遇。
IF 15.8 1区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1021/acsnano.4c06845
Rui Xue, Yinsheng Liu, Xueyan Wu, Yan Lv, Jixi Guo, Guo-Yu Yang

In order to expand the applicability of materials and improve their performance, the combined use of different materials has increasingly been explored. Among these materials, inorganic-organic hybrid materials often exhibit properties superior to those of single materials. Covalent organic frameworks (COFs) are famous crystalline porous materials constructed by organic building blocks linked by covalent bonds. In recent years, the combination of COFs with other materials has shown interesting properties in diverse fields, and the composite materials of COFs and TiO2 have been investigated more and more. These two outstanding materials are combined through covalent bonding, physical mixing, and other methods and exhibit excellent performance in various fields, including photocatalysis, electrocatalysis, sensors, separation, and energy storage and conversion. In this Review, the current preparation methods and applications of COF-TiO2 hybrid materials are introduced in detail, and their future development and possible problems are discussed and prospected, which is of great significance for related research. It is believed that these interesting hybrid materials will show greater application value as research progresses.

为了扩大材料的应用范围并提高其性能,人们越来越多地探索不同材料的组合使用。在这些材料中,无机-有机杂化材料往往表现出优于单一材料的性能。共价有机框架(COFs)是一种著名的多孔结晶材料,由共价键连接的有机构件构成。近年来,COFs 与其他材料的结合在不同领域显示出有趣的特性,COFs 与 TiO2 复合材料的研究也越来越多。这两种优秀的材料通过共价键、物理混合等方法结合在一起,在光催化、电催化、传感器、分离、能量存储与转换等多个领域表现出优异的性能。本综述详细介绍了目前 COF-TiO2 杂化材料的制备方法和应用,并对其未来发展和可能存在的问题进行了探讨和展望,对相关研究具有重要意义。相信随着研究的深入,这些有趣的杂化材料将展现出更大的应用价值。
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引用次数: 0
High-voltage performance of LiNi0.5Mn1.5O4-based lithium-ion batteries with 4−methyl−1,3,2−dioxathiolane−2,2−dioxide (MDTD) as electrolyte additive 使用 4-甲基-1,3,2-二氧代硫杂环戊烷-2,2-二氧化物 (MDTD) 作为电解质添加剂的 LiNi0.5Mn1.5O4 基锂离子电池的高电压性能
IF 11.9 2区 材料科学 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-07-19 DOI: 10.1039/d4ta02559h
Jinping Mu, Xiaohui Li, Rui He, Lijing Sun, Xue Bai, Lihui Zhang, Xi Zhang, Zhenfa Liu, Jing Gao, Ai-Jia Wei
Spinel-type LiNi0.5Mn1.5O4 (LNMO) materials have attracted broad attention as components of rechargeable lithium-ion batteries (LIBs) due to their high energy density. However, continuous decomposition of electrolyte at high working voltage hinders its practical application in carbonate-solvent-based electrolytes. In this work, 4-methyl-1,3,2-dioxathiolane-2,2-dioxide (MDTD) was added as a functional electrolyte additive to the standard electrolyte (i.e., 1 M LiPF6–ethylene carbonate/ethyl methyl carbonate/dimethyl carbonate) to enhance the electrochemical performances of LNMO-based LIBs. Specifically, addition of a 0.5% additive in the standard electrolyte significantly improved the capacity retention of LNMO/Li half-cells from 78.5 to 95.8% after 500 cycles at 5 C, increased the capacity retention of LNMO/graphite full-cells from 70.8 to 80.9% after 100 cycles at 0.5 C, and enhanced the capacity retention of LNMO/LTO full cells from 37.2 to 81.8% after 200 cycles at 5 C. In addition, the standard electrolyte containing 0.5% MDTD also improved the cycling performance of LNMO/Li half-cells at 45°C, expanding the applicable temperature range. Comprehensive characterization combined with theoretical calculations allowed to reveal the action mechanism of the additive. In this mechanism, MDTD is decomposed subsequently involved in the decoration of the electrode–electrolyte interfacial films (for the LNMO, Li, and graphite electrodes), providing it with improved conductivity, protection, and resistance to electrolyte oxidation/reduction decomposition features. These findings suggest that use of the MDTD additive is a promising strategy to optimize high-voltage electrolytes for the industrialization of LNMO-based LIBs.
尖晶石型 LiNi0.5Mn1.5O4 (LNMO) 材料作为可充电锂离子电池 (LIB) 的成分,因其能量密度高而受到广泛关注。然而,在高工作电压下电解质的持续分解阻碍了其在碳酸盐溶剂型电解质中的实际应用。在这项研究中,4-甲基-1,3,2-二氧代硫杂环戊烷-2,2-二氧化物(MDTD)作为功能性电解质添加剂被添加到标准电解质(即 1 M LiPF6-碳酸乙烯酯/碳酸乙基甲酯/碳酸二甲酯)中,以提高基于 LNMO 的 LIB 的电化学性能。具体来说,在标准电解液中添加 0.5% 的添加剂可显著提高 LNMO/Li 半电池在 5 C 下循环 500 次后的容量保持率,从 78.5% 提高到 95.8%;提高 LNMO/ 石墨全电池在 0.此外,含有 0.5% MDTD 的标准电解液还提高了 LNMO/Li 半电池在 45°C 下的循环性能,扩大了适用温度范围。综合表征与理论计算相结合,揭示了添加剂的作用机理。在这一机制中,MDTD 被分解后参与了电极-电解质界面薄膜(LNMO、锂和石墨电极)的装饰,使其具有更好的导电性、保护性和抗电解质氧化/还原分解特性。这些研究结果表明,使用 MDTD 添加剂是优化高压电解质以实现基于 LNMO 的 LIB 工业化的一种可行策略。
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引用次数: 0
Nanometric-Mapping and In Situ Quantification of Site-specific Photoredox Activities on 2D Nanoplates 二维纳米板上特定位点光氧化活性的纳米测绘和原位定量
IF 13.3 2区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1002/smll.202401120
Shuyang Wu, Jinn-Kye Lee, Zhengyang Zhang
Defective layered bismuth oxychloride (BiOCl) exhibits excellent photocatalytic activities in water purification and environmental remediation. Herein, in situ single-molecule fluorescence microscopy is used to spatially resolve the photocatalytic heterogeneity and quantify the photoredox activities on individual structural features of BiOCl. The BiOCl nanoplates with respective dominant {001} and {010} facets (BOC-001 and BOC-010) are fabricated through tuning the pH of the solution. The corner position of BOC-001 exhibits the highest photo-oxidation turnover rate of 262.7 ± 30.8 s−1 µm−2, which is 2.1 and 65.7 times of those of edges and basal planes, respectively. A similar trend is also observed on BOC-010, which can be explained by the heterogeneous distribution of defects at each structure. Besides, BOC-001 shows a higher photoredox activity than BOC-010 at corners and edges. This can be attributed to the superior charge separation ability, active high-index facets of BOC-001, and its co-exposure of anisotropic facets steering the charge flow. Therefore, this work provides an effective strategy to understand the facet-dependent properties of single-crystalline materials at nanometer resolution. The quantification of site-specific photoredox activities on BiOCl nanoplates sheds more light on the design and optimization of 2D materials at the single-molecule level.
缺陷层状氧氯化铋(BiOCl)在水净化和环境修复方面表现出卓越的光催化活性。本文利用原位单分子荧光显微镜对 BiOCl 的光催化异质性进行了空间解析,并量化了其单个结构特征上的光氧化活性。通过调节溶液的 pH 值,制备出了具有各自主要{001}和{010}面的 BiOCl 纳米板(BOC-001 和 BOC-010)。BOC-001 的角位置显示出最高的光氧化转换率,为 262.7 ± 30.8 s-1 µm-2,分别是边缘和基底平面的 2.1 倍和 65.7 倍。在 BOC-010 上也观察到类似的趋势,这可以用每种结构上缺陷的异质分布来解释。此外,BOC-001 在边角处的光氧化活性高于 BOC-010。这可归因于 BOC-001 优越的电荷分离能力、活跃的高指数刻面及其引导电荷流的各向异性刻面的共同暴露。因此,这项工作为以纳米分辨率了解单晶材料的面依赖特性提供了一种有效的策略。对 BiOCl 纳米板上特定位点光氧化活性的量化,为在单分子水平上设计和优化二维材料提供了更多启示。
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引用次数: 0
Advancements and Challenges in the Integration of Indium Arsenide and Van der Waals Heterostructures 砷化铟与范德华异质结构集成的进展与挑战
IF 13.3 2区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1002/smll.202403129
Tiantian Cheng, Yuxin Meng, Man Luo, Jiachi Xian, Wenjin Luo, Weijun Wang, Fangyu Yue, Johnny C. Ho, Chenhui Yu, Junhao Chu
The strategic integration of low-dimensional InAs-based materials and emerging van der Waals systems is advancing in various scientific fields, including electronics, optics, and magnetics. With their unique properties, these InAs-based van der Waals materials and devices promise further miniaturization of semiconductor devices in line with Moore's Law. However, progress in this area lags behind other 2D materials like graphene and boron nitride. Challenges include synthesizing pure crystalline phase InAs nanostructures and single-atomic-layer 2D InAs films, both vital for advanced van der Waals heterostructures. Also, diverse surface state effects on InAs-based van der Waals devices complicate their performance evaluation. This review discusses the experimental advances in the van der Waals epitaxy of InAs-based materials and the working principles of InAs-based van der Waals devices. Theoretical achievements in understanding and guiding the design of InAs-based van der Waals systems are highlighted. Focusing on advancing novel selective area growth and remote epitaxy, exploring multi-functional applications, and incorporating deep learning into first-principles calculations are proposed. These initiatives aim to overcome existing bottlenecks and accelerate transformative advancements in integrating InAs and van der Waals heterostructures.
低维 InAs 基材料与新兴范德瓦耳斯系统的战略整合正在电子学、光学和磁学等多个科学领域取得进展。这些基于 InAs 的范德华材料和器件具有独特的性能,有望进一步实现半导体器件的微型化,以符合摩尔定律。然而,这一领域的进展落后于石墨烯和氮化硼等其他二维材料。面临的挑战包括合成纯晶相 InAs 纳米结构和单原子层二维 InAs 薄膜,这对于先进的范德华异质结构都至关重要。此外,基于 InAs 的范德瓦尔斯器件的各种表面状态效应也使其性能评估变得更加复杂。本综述讨论了 InAs 基材料范德华外延的实验进展以及 InAs 基范德华器件的工作原理。重点介绍在理解和指导设计基于 InAs 的范德华系统方面取得的理论成就。提出了重点推进新型选择性区域生长和远程外延、探索多功能应用以及将深度学习纳入第一原理计算的建议。这些举措旨在克服现有的瓶颈,加快 InAs 与范德华异质结构集成的变革性进展。
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引用次数: 0
Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra 固态核磁共振和核四极共振谱ab Initio 计算中的动力运动效应
IF 8.6 2区 材料科学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2024-07-19 DOI: 10.1021/acs.chemmater.4c00883
Kamal Wagle, Daniel A. Rehn, Ann E. Mattsson, Harris E. Mason, Michael W. Malone
Solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR) spectra provide detailed information about the electronic and atomic structure of solids. Modern ab initio methods such as density functional theory (DFT) can be used to calculate NMR and NQR spectra from first-principles, providing a meaningful avenue to connect theory and experiment. Prediction of SSNMR and NQR spectra from DFT relies on accurate calculation of the electric field gradient (EFG) tensor associated with the potential of electrons at the nuclear centers. While static calculations of EFGs are commonly seen in the literature, the effects of dynamical motion of atoms in molecules and solids have been less explored. In this study, we develop a method to calculate EFGs of solids while taking into account the dynamics of atoms through DFT-based molecular dynamics simulations. The method we develop is general, in the sense that it can be applied to any material at any desired temperature and pressure. Here, we focus on application of the method to NaNO2 and study in detail the EFGs of 14N, 17O, and 23Na. We find in the cases of 14N and 17O that the dynamical motion of the atoms can be used to calculate mean EFGs that are in closer agreement with experiments than those of static calculations. For 23Na, we find a complex behavior of the EFGs when atomic motion is incorporated that is not at all captured in static calculations. In particular, we find a distribution of EFGs that is influenced strongly by the local (changing) bond environment, with a pattern that reflects the coordination structure of 23Na. We expect the methodology developed here to provide a path forward for understanding materials in which static EFG calculations do not align with experiments.
固态核磁共振(SSNMR)和核四极共振(NQR)光谱提供了有关固体电子和原子结构的详细信息。密度泛函理论 (DFT) 等现代自创方法可用于从第一原理计算 NMR 和 NQR 光谱,为理论与实验之间的联系提供了一条有意义的途径。利用 DFT 预测 SSNMR 和 NQR 光谱依赖于与核中心电子势相关的电场梯度 (EFG) 张量的精确计算。虽然 EFG 的静态计算常见于文献中,但对分子和固体中原子动态运动的影响却探讨较少。在本研究中,我们通过基于 DFT 的分子动力学模拟,开发了一种计算固体 EFG 的方法,同时考虑到了原子的动力学。我们开发的方法具有通用性,可以在任何所需的温度和压力下应用于任何材料。在此,我们将重点讨论该方法在 NaNO2 中的应用,并详细研究 14N、17O 和 23Na 的 EFGs。我们发现,在 14N 和 17O 的情况下,原子的动态运动可以用来计算平均 EFG,与静态计算相比,平均 EFG 与实验的吻合度更高。对于 23Na,我们发现当加入原子运动时,EFGs 的行为很复杂,而静态计算根本无法捕捉到这种行为。特别是,我们发现 EFGs 的分布受局部(不断变化的)键环境的影响很大,其模式反映了 23Na 的配位结构。我们希望这里开发的方法能为理解静态 EFG 计算与实验不一致的材料提供一条前进的道路。
{"title":"Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra","authors":"Kamal Wagle, Daniel A. Rehn, Ann E. Mattsson, Harris E. Mason, Michael W. Malone","doi":"10.1021/acs.chemmater.4c00883","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c00883","url":null,"abstract":"Solid-state nuclear magnetic resonance (SSNMR) and nuclear quadrupole resonance (NQR) spectra provide detailed information about the electronic and atomic structure of solids. Modern <i>ab initio</i> methods such as density functional theory (DFT) can be used to calculate NMR and NQR spectra from first-principles, providing a meaningful avenue to connect theory and experiment. Prediction of SSNMR and NQR spectra from DFT relies on accurate calculation of the electric field gradient (EFG) tensor associated with the potential of electrons at the nuclear centers. While static calculations of EFGs are commonly seen in the literature, the effects of dynamical motion of atoms in molecules and solids have been less explored. In this study, we develop a method to calculate EFGs of solids while taking into account the dynamics of atoms through DFT-based molecular dynamics simulations. The method we develop is general, in the sense that it can be applied to any material at any desired temperature and pressure. Here, we focus on application of the method to NaNO<sub>2</sub> and study in detail the EFGs of <sup>14</sup>N, <sup>17</sup>O, and <sup>23</sup>Na. We find in the cases of <sup>14</sup>N and <sup>17</sup>O that the dynamical motion of the atoms can be used to calculate mean EFGs that are in closer agreement with experiments than those of static calculations. For <sup>23</sup>Na, we find a complex behavior of the EFGs when atomic motion is incorporated that is not at all captured in static calculations. In particular, we find a distribution of EFGs that is influenced strongly by the local (changing) bond environment, with a pattern that reflects the coordination structure of <sup>23</sup>Na. We expect the methodology developed here to provide a path forward for understanding materials in which static EFG calculations do not align with experiments.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":null,"pages":null},"PeriodicalIF":8.6,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141726451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic layer deposition of Al-doped ZnO nanomembrane within situmonitoring. 原子层沉积掺铝氧化锌纳米膜并进行原位监测。
IF 2.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1088/1361-6528/ad60ce
Jinlong Wang, Zilong Gu, Zhe Zhao, Yu Mei, Xinyi Ke, Yihao Chen, Gaoshan Huang, Yongfeng Mei

Due to shortcomings such as poor homogeneity of Al doping, precisely controlling the thickness, inability to conformally deposit on high aspect ratio devices and high pinhole rate, the applications of Al-doped ZnO (AZO) nanomembrane in integrated optoelectronic devices are remarkably influenced. Here, we reportin situmonitoring during the atomic layer deposition (ALD) of AZO nanomembrane by using an integrated spectroscopic ellipsometer. AZO nanomembranes with different compositions were deposited with real-time and precise atomic level monitoring of the deposition process. We specifically investigate the half-reaction and thickness evolution during the ALD processes and the influence of the chamber temperature is also disclosed. Structural characterizations demonstrate that the obtained AZO nanomembranes without any post-treatment are uniform, dense and pinhole-free. The transmittances of the nanomembranes in visible range are >94%, and the optimal conductivity can reach up to 1210 S cm-1. The output of current research may pave the way for AZO nanomembrane to become promising in integrated optoelectronic devices.

由于铝掺杂的均匀性差、厚度控制不精确、无法在高纵横比器件上保形沉积以及针孔率高等缺点,铝掺杂氧化锌(AZO)纳米膜在集成光电器件中的应用受到很大影响。在此,我们利用集成光谱椭偏仪对 AZO 纳米膜的原子层沉积(ALD)过程进行了原位监测。在对沉积过程进行实时、精确的原子级监测的同时,沉积了不同成分的 AZO 纳米膜。我们特别研究了原子层沉积过程中的半反应和厚度演化,并揭示了腔室温度的影响。结构表征表明,未经任何后处理获得的 AZO 纳米膜均匀、致密、无针孔。纳米膜在可见光范围内的透过率大于 94%,最佳电导率可达 1210 S/cm。目前的研究成果有望为 AZO 纳米膜在集成光电器件中的应用铺平道路。
{"title":"Atomic layer deposition of Al-doped ZnO nanomembrane with<i>in situ</i>monitoring.","authors":"Jinlong Wang, Zilong Gu, Zhe Zhao, Yu Mei, Xinyi Ke, Yihao Chen, Gaoshan Huang, Yongfeng Mei","doi":"10.1088/1361-6528/ad60ce","DOIUrl":"10.1088/1361-6528/ad60ce","url":null,"abstract":"<p><p>Due to shortcomings such as poor homogeneity of Al doping, precisely controlling the thickness, inability to conformally deposit on high aspect ratio devices and high pinhole rate, the applications of Al-doped ZnO (AZO) nanomembrane in integrated optoelectronic devices are remarkably influenced. Here, we report<i>in situ</i>monitoring during the atomic layer deposition (ALD) of AZO nanomembrane by using an integrated spectroscopic ellipsometer. AZO nanomembranes with different compositions were deposited with real-time and precise atomic level monitoring of the deposition process. We specifically investigate the half-reaction and thickness evolution during the ALD processes and the influence of the chamber temperature is also disclosed. Structural characterizations demonstrate that the obtained AZO nanomembranes without any post-treatment are uniform, dense and pinhole-free. The transmittances of the nanomembranes in visible range are >94%, and the optimal conductivity can reach up to 1210 S cm<sup>-1</sup>. The output of current research may pave the way for AZO nanomembrane to become promising in integrated optoelectronic devices.</p>","PeriodicalId":19035,"journal":{"name":"Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.9,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141563883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Insights into the nucleation and growth of BiOCl nanoparticles by in situ X-ray pair distribution function analysis and in situ liquid cell TEM. 通过原位 X 射线对分布函数分析和原位液胞 TEM 深入了解 BiOCl 纳米粒子的成核和生长。
IF 5.8 3区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1039/d4nr01749h
Matthew N Gordon, Laura S Junkers, Jack S Googasian, Jette K Mathiesen, Xun Zhan, David Gene Morgan, Kirsten M Ø Jensen, Sara E Skrabalak

The synthesis of bismuth oxyhalides as defined nanostructures is hindered by their fast nucleation and growth in aqueous solutions. Using our recently developed single-source precursor, the formation of bismuth oxychloride in such solutions can be slowed significantly. As reported herein, this advance enables BiOCl formation to be investigated by in situ X-ray total scattering and in situ liquid cell transmission electron microscopy. In situ pair distribution function analysis of X-ray total scattering data reveals the local order of atomic structures throughout the synthesis, while in situ liquid cell transmission electron microscopy allows for tracking the growth of individual nanoparticles. Through this work, the precursor complex is shown to give rise to BiOCl upon heating in solution without the observation of structurally distinct intermediates. The emerging nanoparticles have a widened interlayer spacing, which moderately decreases as the particles grow. Mechanistic insights into the formation of bismuth oxyhalide nanoparticles, including the absence of distinct intermediates within the available time resolution, will help facilitate future design of controlled BiOX nanostructures.

氧卤化铋在水溶液中的快速成核和生长阻碍了纳米结构的合成。利用我们最近开发的单源前驱体,可以显著减缓氧氯化铋在此类溶液中的形成。正如本文所报告的,这一进步使得我们能够通过原位 X 射线全散射和原位液胞透射电子显微镜来研究 BiOCl 的形成。X 射线全散射数据的原位对分布函数分析揭示了整个合成过程中原子结构的局部顺序,而原位液胞透射电子显微镜则可以跟踪单个纳米粒子的生长。这项研究表明,前体复合物在溶液中加热后会生成 BiOCl,而不会观察到结构不同的中间产物。新出现的纳米粒子具有更宽的层间距,随着粒子的生长,层间距适度减小。对氧化铋纳米粒子形成机理的深入了解,包括在现有时间分辨率内没有发现明显的中间体,将有助于促进未来受控 BiOX 纳米结构的设计。
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引用次数: 0
Multifunctionalized zirconium-based MOF as a novel support for dispersed copper: Application in CO2 adsorption and catalytic conversion 多功能锆基 MOF 作为分散铜的新型支撑:在二氧化碳吸附和催化转化中的应用
IF 11.9 2区 材料科学 Q1 CHEMISTRY, PHYSICAL Pub Date : 2024-07-19 DOI: 10.1039/d4ta03268c
Albert Rosado, Ioana Popa, Ahmad Abo Markeb, Javier Moral-Vico, Eva Naughton, Hans-Georg Eckhardt, Jose Antonio Ayllon, Ana M Lopez-Periago, Concepcion Domingo, Leila Negahdar
CO2 conversion and utilization for global sustainability is an integral part of greenhouse gases management, typically for the production of fuels and specialty chemicals. Added value products, such as methanol, methane or formate, can be obtained by electrocatalysis and thermocatalysis, the two techniques addressed in this study. The main motivation of this study is to develop a copper based catalyst active in both processes, confronting the main concerns regarding typical metal catalysts related to nanoparticles aggregation and concomitant deactivation. For this, modified NU-1000, a water-stable mesoporous MOF, is used as a platform for the simultaneous coordination-stabilization of copper single atoms and CO2 adsorption. NU-1000 is synthetized with primary amino groups (-NH2 with affinity for CO2) by modifying the ligand prior to MOF synthesis, while post-synthetic solvent-assisted ligand incorporation is applied to insert thiol functionalities (-SH with affinity for copper) within the framework. To make the functionalized MOF catalytically active, a Cu2+ salt is impregnated into the MOF channels, which is further reduced with H2 to Cu+/Cu0 before performance assessment in CO2 conversion processes. The as-synthetized and spent catalysts were analysed regarding the structure (X-ray diffraction, infrared), bulk (mass spectrometry) and surface (X-ray photoelectron spectroscopy) composition, morphology (electronic microscopy and energy dispersive spectroscopy) and textural properties (N2 physisorption). The electrocatalytic reduction of CO2 was performed in the potential range of -0.8 to -1.8 V, indicating the formation of formic acid. Thermocatalytic experiments carried out in an economically and energetically sustainable low-pressure (1 MPa) hydrogenation process. Methanol was obtained with 100 % selectivity at temperatures up to 280 ºC, and a space-time yield of ca. 100 mgMeOHgcat-1h-1 which overcomes that of commercial CuZnO NPs designed for this purpose.
为实现全球可持续发展而进行的二氧化碳转化和利用是温室气体管理不可或缺的一部分,通常用于生产燃料和特种化学品。甲醇、甲烷或甲酸盐等高附加值产品可通过电催化和热催化(本研究涉及的两种技术)获得。本研究的主要动机是开发一种在这两种工艺中都具有活性的铜基催化剂,以解决与典型金属催化剂有关的纳米颗粒聚集和随之而来的失活等主要问题。为此,我们使用了改良型 NU-1000(一种水稳定性介孔 MOF)作为平台,以同时实现铜单质原子的配位稳定和二氧化碳的吸附。通过在 MOF 合成之前对配体进行修饰,合成出带有伯氨基(-NH2,对二氧化碳具有亲和性)的 NU-1000,同时采用合成后溶剂辅助配体掺入法在框架内插入硫醇官能团(-SH,对铜具有亲和性)。为了使功能化的 MOF 具有催化活性,在 MOF 通道中浸渍了 Cu2+ 盐,然后用 H2 将其还原为 Cu+/Cu0,最后在二氧化碳转化过程中进行性能评估。对合成的催化剂和废催化剂进行了结构(X 射线衍射、红外线)、块状(质谱)和表面(X 射线光电子能谱)成分、形态(电子显微镜和能量色散光谱)和质地特性(N2 物理吸附)分析。二氧化碳的电催化还原在 -0.8 至 -1.8 V 的电位范围内进行,表明形成了甲酸。在经济和能量可持续的低压(1 兆帕)氢化过程中进行了热催化实验。在温度高达 280 ºC 时,甲醇的选择性为 100%,时空产率约为 100 mgMeOHgcat-1h-1,超过了为此目的设计的商用 CuZnO NPs。
{"title":"Multifunctionalized zirconium-based MOF as a novel support for dispersed copper: Application in CO2 adsorption and catalytic conversion","authors":"Albert Rosado, Ioana Popa, Ahmad Abo Markeb, Javier Moral-Vico, Eva Naughton, Hans-Georg Eckhardt, Jose Antonio Ayllon, Ana M Lopez-Periago, Concepcion Domingo, Leila Negahdar","doi":"10.1039/d4ta03268c","DOIUrl":"https://doi.org/10.1039/d4ta03268c","url":null,"abstract":"CO2 conversion and utilization for global sustainability is an integral part of greenhouse gases management, typically for the production of fuels and specialty chemicals. Added value products, such as methanol, methane or formate, can be obtained by electrocatalysis and thermocatalysis, the two techniques addressed in this study. The main motivation of this study is to develop a copper based catalyst active in both processes, confronting the main concerns regarding typical metal catalysts related to nanoparticles aggregation and concomitant deactivation. For this, modified NU-1000, a water-stable mesoporous MOF, is used as a platform for the simultaneous coordination-stabilization of copper single atoms and CO2 adsorption. NU-1000 is synthetized with primary amino groups (-NH2 with affinity for CO2) by modifying the ligand prior to MOF synthesis, while post-synthetic solvent-assisted ligand incorporation is applied to insert thiol functionalities (-SH with affinity for copper) within the framework. To make the functionalized MOF catalytically active, a Cu2+ salt is impregnated into the MOF channels, which is further reduced with H2 to Cu+/Cu0 before performance assessment in CO2 conversion processes. The as-synthetized and spent catalysts were analysed regarding the structure (X-ray diffraction, infrared), bulk (mass spectrometry) and surface (X-ray photoelectron spectroscopy) composition, morphology (electronic microscopy and energy dispersive spectroscopy) and textural properties (N2 physisorption). The electrocatalytic reduction of CO2 was performed in the potential range of -0.8 to -1.8 V, indicating the formation of formic acid. Thermocatalytic experiments carried out in an economically and energetically sustainable low-pressure (1 MPa) hydrogenation process. Methanol was obtained with 100 % selectivity at temperatures up to 280 ºC, and a space-time yield of ca. 100 mgMeOHgcat-1h-1 which overcomes that of commercial CuZnO NPs designed for this purpose.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141726259","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Reconciling electrolyte donicity and polarity for lithium carbon fluoride batteries 协调氟化碳锂电池的电解质同源性和极性
IF 32.5 1区 材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1039/d4ee01793e
Xingxing Wang, Ziyu Song, Hao Wu, Jiayi Chen, Wenfang Feng, Michel Armand, Zhi-Bin Zhou, Heng Zhang
Among existing electrochemical energy storage technologies, lithium carbon fluoride (Li°||CFx) batteries have captured enormous attention owing to their surprisingly high energy density and low self-discharge rate. The features of nonaqueous electrolytes play an essential role in determining the electrochemical reactions of CFx cathode, and subsequently impacting the electrochemical performances of the Li°||CFx batteries. Herein, differing from previous stereotypical perceptions, the fascinatingly entangled parameters of non-aqueous electrolytes, enlisting permittivity, donicity, and polarity, are comprehensively investigated and reconciled, adopting the solution mixtures of 1,2-dimethoxyethane (DME) and propylene carbonate (PC). The results demonstrate that a higher donicity and moderate polarity of nonaqueous electrolytes (e.g., DME-rich electrolytes) favor the heterolytic dissociation of carbon-fluorine bonds, resulting in more complete electrochemical conversions of CFx cathode. This work not only brings a fresh mechanism understanding on the electrochemical reaction paths of CFx cathode, but also spurs the electrolyte design for high-energy batteries with other conversion-type electrode materials (e.g., sulfur, oxygen).
在现有的电化学储能技术中,氟化碳锂(Li°||CFx)电池因其惊人的高能量密度和低自放电率而备受关注。非水电解质的特性对碳氟化合物阴极的电化学反应起着至关重要的作用,并进而影响锂碳氟化合物电池的电化学性能。本文有别于以往的陈旧观念,采用 1,2 二甲基乙烷(DME)和碳酸丙烯酯(PC)的溶液混合物,全面研究和协调了非水电解质的介电常数、唐氏常数和极性等令人着迷的纠缠参数。结果表明,非水电解质(如富含二甲醚的电解质)中较高的别离度和适度的极性有利于碳-氟键的异解,从而使 CFx 阴极的电化学转化更加完全。这项工作不仅为 CFx 阴极的电化学反应路径带来了全新的机理认识,还推动了使用其他转换型电极材料(如硫、氧)的高能电池的电解质设计。
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引用次数: 0
Impact of Gate Voltage on Mobility of Charge Carriers in Conductive Channel of Organic Molecular Semiconductors: Transport Landscape Assessed by Alternating and Direct Current Mode Techniques 栅极电压对有机分子半导体导电沟道中电荷载流子迁移率的影响:用交流电和直流电模式技术评估传输格局
IF 6.2 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2024-07-19 DOI: 10.1002/aelm.202400304
Wookjin Choi, Wakana Matsuda, Shu Seki
The gate voltage dependence of the charge carrier mobility is investigated by the microwave resonance technique in transport channels at various organic semiconductors-insulator interfaces. Although the microwave based measurement is free from the Schottky-barrier, the vertical charge transport, and the minority carrier trapping, which have been regarded as the origin of the nonlinearity in field effect transistor (FET) measurements, the obtained charge carrier mobility is impacted significantly by the applied gate bias. Atomic force microscopy (AFM) and X-ray diffractometry (XRD) measurements revealed that the observed nonlinearity indeed originates from the surface disorder in even polycrystalline materials including conjugated polymers. The concerted assessment of the microwave resonance and the FET measurements reveals that 1) injected carriers below the threshold voltage are not trapped despite of the absence of the drain current, 2) the only charge carrier mobility at the 1st layer is assessed by FET measurements, and 3) the threshold voltage of conjugated polymers is relatively low due to the intra-domain connection through tie molecules.
利用微波共振技术研究了电荷载流子迁移率在各种有机半导体-绝缘体界面传输通道中的栅极电压依赖性。虽然基于微波的测量不受肖特基势垒、垂直电荷传输和少数载流子捕获等场效应晶体管(FET)测量中被视为非线性根源的影响,但所获得的电荷载流子迁移率却受到所施加的栅极偏压的显著影响。原子力显微镜(AFM)和 X 射线衍射仪(XRD)测量结果表明,观察到的非线性确实源自包括共轭聚合物在内的多晶材料的表面无序性。对微波共振和场效应晶体管测量结果的综合评估显示:1)尽管没有漏极电流,但低于阈值电压的注入载流子不会被捕获;2)场效应晶体管测量结果评估了第一层的唯一电荷载流子迁移率;3)由于通过绑定分子实现了域内连接,共轭聚合物的阈值电压相对较低。
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