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Revealing the storage mechanism of plateau-dominated S-doped hard carbon as high-performance anode for sodium-ion batteries 揭示作为钠离子电池高性能负极的高原主导型 S 掺杂硬碳的存储机制
Pub Date : 2024-08-23 DOI: 10.1016/j.nxmate.2024.100353
Sanchita Manna , Sreeraj Puravankara

Hard carbon (HC) materials have poor rate performance and low initial Coulombic efficiency, which limits their practical use in sodium-ion batteries. An effective structural design with a suitable porous structure and an optimized graphitic degree is much required to address these issues. Herein, a novel S-doped commercial HC, consisting of hierarchically porous channels offering additional active sites and storage capacity to facilitate sodium ion transport from a simple thermal treatment, is reported. S-doped HC delivers a plateau-dominated reversible capacity of 429 mAh g−1 at 0.3 mA g−1 and 252 mAh g−1 at 30 A g−1 with 90 % capacity retention after 1000 cycles. as the SIB anode. Utilizing a commercial NFM cathode and a pre-sodiated S-doped HC anode, the full cell produced a high energy density of 237 Wh kg−1 at an average operating potential of 3.25 V. The 3-stage sodium-ion storage mechanism of the S-doped material is revealed and confirmed through ex-situ XRD, Raman, XPS, EPR, and SEM. A tool to complement and differentiate the storage mechanisms through ex-situ Raman is reported to enable the design and development of plateau-dominated HCs in SIBs.

硬碳(HC)材料的速率性能差,初始库仑效率低,这限制了它们在钠离子电池中的实际应用。要解决这些问题,需要采用具有合适多孔结构和优化石墨化程度的有效结构设计。本文报告了一种新型 S 掺杂商用碳氢化合物,它由分层多孔通道组成,可提供额外的活性位点和存储容量,通过简单的热处理即可促进钠离子传输。作为 SIB 阳极,掺 S 的碳氢化合物在 0.3 mA g-1 和 30 A g-1 条件下分别可提供 429 mAh g-1 和 252 mAh g-1 的高原可逆容量,1000 次循环后容量保持率为 90%。利用商用 NFM 阴极和预阳极化 S 掺杂 HC 阳极,全电池在 3.25 V 的平均工作电位下产生了 237 Wh kg-1 的高能量密度。通过原位 XRD、拉曼、XPS、EPR 和 SEM,揭示并证实了掺 S 材料的三阶段钠离子存储机制。报告还介绍了一种通过原位拉曼来补充和区分存储机制的工具,从而能够设计和开发 SIB 中以高原为主的 HCs。
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引用次数: 0
Norbornenic anhydride as versatile additive optimizing interphases to enable high-performance LiNi0.8Co0.1Mn0.1O2/Li batteries 降冰片烯酸酐作为多功能添加剂可优化相间性,从而实现高性能镍钴锰酸锂电池
Pub Date : 2024-08-23 DOI: 10.1016/j.nxmate.2024.100354
Fujie Yang , Zihao Yang , Qiujie Huang , Pipi Wang , Chong Mao , Zhanqiang Li , Huiyang Li , Xudong Chen

Optimizing the electrode/electrolyte interface structure is the key to realizing high-energy-density Li-metal batteries (LMBs) with nickel-rich LiNi0.8Co0.1Mn0.1O2 (NCM811) cathode. Herein, a versatile additive, norbornene dicarboxylic anhydride (NA), is dedicated to constructing robust interphase layers in NCM811ǁLi batteries. Theoretical calculations and experimental results show that NA induces the formation of thin and stable cathode-electrolyte interface (CEI) / solid-electrolyte interface (SEI) films at the electrodes’ surfaces. The NA-induced CEI film on the cathode effectively protects NCM811 and improves its structural stability during long-term cycling, thus avoiding the material rupture and the dissolution of transition metals. On the other hand, the SEI film on the anode also enhances the performances of interface between electrolyte and Li-metal anode. A LiǁLi symmetric cell with NA exhibits excellent cycling stability at a current density of 1.0 mA cm−2 for cycling 400 h. Furthermore, the molecular dynamics simulations verify that NA additive influences the desolvation behavior of Li+ and increases transport kinetics of Li+ on the electrode/electrolyte interfaces. Therefore, the NCM 811ǁLi battery containing NA additive obtains a high capacity retention of 78.77 % after 200 cycles with a coulombic efficiency of 99.5 %.

优化电极/电解质界面结构是实现富镍 LiNi0.8Co0.1Mn0.1O2(NCM811)阴极高能量密度锂金属电池(LMB)的关键。在本文中,一种多功能添加剂降冰片烯二羧酸酐(NA)专门用于在 NCM811ǁ锂电池中构建坚固的相间层。理论计算和实验结果表明,NA 能在电极表面诱导形成薄而稳定的阴极-电解质界面(CEI)/固体-电解质界面(SEI)薄膜。在长期循环过程中,NA 在阴极上形成的 CEI 膜可有效保护 NCM811 并提高其结构稳定性,从而避免材料断裂和过渡金属溶解。另一方面,阳极上的 SEI 膜也提高了电解液与锂金属阳极之间界面的性能。带有 NA 的锂离子对称电池在 1.0 mA cm-2 的电流密度下循环 400 小时,显示出卓越的循环稳定性。此外,分子动力学模拟验证了 NA 添加剂会影响 Li+ 的脱溶行为,并增加 Li+ 在电极/电解质界面上的传输动力学。因此,含有 NA 添加剂的 NCM 811ǁ锂电池在循环 200 次后可获得 78.77 % 的高容量保持率,库仑效率达到 99.5 %。
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引用次数: 0
Exploring joining techniques for diamond chips on metallized substrates: Micro- and nano-scale mechanical testing approach 探索金属化基底上金刚石芯片的连接技术:微米级和纳米级机械测试方法
Pub Date : 2024-08-22 DOI: 10.1016/j.nxmate.2024.100349
Ahlem Baazaoui , Sabeur Msolli , Joel Alexis , Olivier Dalverny , Heung Soo Kim

This paper aims to comprehensively evaluate the shear strength of various junctions between diamond chips and double copper bonded ceramic substrates. The study involves several stages, beginning with the deposition of Ti/Ni/Ag metallization system on diamond chips using a chemical vapor deposition (CVD) process. These metallization systems are selected to determine their suitability as ohmic contacts on diamond. In parallel, Ni/Au and Ni/Ag layers are electroplated onto the thick copper metallization of the ceramic substrate. Following these depositions, junctions are created for both Cu/Cu and C/Cu assemblies using different techniques: reflow process for AuGe solder joints, reflow-diffusion process for Ag-In joints, and a thermomechanical process for Ag nanoparticle joints. To assess the effectiveness of these techniques, the shear strength of the junctions is measured using a micro-shear test, which is analogous to a classical micro-scratching test. Additionally, the mechanical behaviors of the layers adjacent to the assemblies are analyzed through nano-indentation tests. Finally, the fracture surfaces are examined using scanning electron microscopy (SEM) and energy-dispersive X-ray (EDX) spectrometry to identify the microstructure and damage modes. The work described in the paper exhibits several innovative aspects. It introduces the novel combination of Ti/Ni/Ag metallization system on diamond chips, evaluated for its suitability as ohmic contacts, potentially leading to improved electrical and thermal performance in diamond substrate applications. The study employs diverse junction creation techniques, such as reflow for AuGe solder joints, reflow-diffusion for Ag-In joints, and a thermomechanical process for Ag nanoparticle joints, allowing for a thorough comparison and identification of the most effective method for different scenarios. We have also introduced an integrated testing methodology, which combines micro-shear tests and nano-indentation tests and provides a robust framework for assessing both the shear strength and mechanical properties of the junctions and adjacent layers, enhancing the reliability and depth of the evaluation. The specific focus on metallization system and junctions suitable for diamond, known for its exceptional thermal and electrical properties, positions this work as highly relevant for advanced electronic and thermal management applications.

本文旨在全面评估金刚石芯片和双铜键合陶瓷基底之间各种连接的剪切强度。研究分为几个阶段,首先是采用化学气相沉积 (CVD) 工艺在金刚石芯片上沉积钛/镍/银金属化系统。选择这些金属化系统是为了确定它们是否适合作为金刚石上的欧姆触点。同时,镍/金和镍/银层被电镀到陶瓷基底的厚铜金属化层上。沉积完成后,使用不同的技术为铜/铜和铜/铜组件创建结点:金锗焊点使用回流工艺,银铟焊点使用回流扩散工艺,纳米银焊点使用热机械工艺。为了评估这些技术的有效性,我们使用微剪切测试测量了接合处的剪切强度,该测试类似于经典的微刮擦测试。此外,还通过纳米压痕测试分析了组件邻近层的机械行为。最后,利用扫描电子显微镜 (SEM) 和能量色散 X 射线 (EDX) 光谱法对断裂表面进行检测,以确定微观结构和损坏模式。论文中描述的工作具有多个创新方面。它在金刚石芯片上引入了新颖的钛/镍/银金属化系统组合,并评估了其作为欧姆触点的适用性,从而有可能改善金刚石基底应用中的电气和热性能。这项研究采用了不同的结创建技术,例如用于 AuGe 焊点的回流焊技术、用于 Ag-In 焊点的回流扩散技术,以及用于 Ag 纳米颗粒焊点的热机械工艺,从而对不同情况下最有效的方法进行了全面的比较和鉴定。我们还引入了一种综合测试方法,该方法结合了微剪切测试和纳米压痕测试,为评估连接和相邻层的剪切强度和机械性能提供了一个稳健的框架,从而提高了评估的可靠性和深度。这项研究特别关注适用于金刚石的金属化系统和结点,而金刚石以其卓越的热性能和电性能而著称,因此这项研究与先进的电子和热管理应用高度相关。
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引用次数: 0
Sensitive electrochemical analysis of uricosuric drug sulfinpyrazone using a graphene-based sensor: A first voltammetric approach 利用基于石墨烯的传感器对尿酸盐药物磺胺吡腙进行灵敏的电化学分析:第一种伏安法
Pub Date : 2024-08-14 DOI: 10.1016/j.nxmate.2024.100346
J.G. Suma , Yuvarajgouda N. Patil , Manjunath B. Megalamani , S.K. Rajappa , Sharanappa T. Nandibewoor

The novel electrochemical sensor was employed for the investigation of the uricosuric drug sulfinpyrazone (SLF), which is administered orally to treat gout and prevent stone formations. SLF is toxic to the liver and increases the risk of Stevens-Johnson syndrome and toxic epidermal necrolysis, which are life-threatening conditions. It is crucial to avoid aspirin, salicylates, and similar salicylic acid derivatives when taking uricosuric drugs, as salicylates can inhibit tubular uric acid secretion, especially at lower doses. Thus, determining SLF is highly significant. In the pursuit of intensive care and interactions involving SLF, an r-GO@CPE (reduced graphene oxide modified carbon paste electrode) was employed for the study of SLF. Various characterization techniques, such as X-ray diffraction (XRD), scanning electron microscopy (SEM) with energy dispersive X-ray diffraction spectrum (EDS), Fourier Transform Infrared Spectroscopy (FTIR) and electron impedance spectroscopy (EIS), were utilized to analyse the electrode modifier. The resulting r-GO@CPE has an enriched electroactive surface area, a high standard heterogeneous rate constant (ket), and a small charge resistance (Rct) as compared with the Carbon paste electrode, which authenticates its good catalytic activity. The analytical investigation of SLF was achieved through voltametric techniques such as cyclic & square wave voltammetry (CV & SWV). Optimal results were attained at a pH of 9.2, revealing an oxidation peak within the potential range of 0.2–1.2 V. SWV was employed for the quantitative estimation of SLF, yielding a limit of detection (LOD) and a limit of quantification (LOQ) of 1.10 × 10−8 M and 3.6 × 10−8 M respectively. This novel approach was also applied to determine SLF concentrations in both biological, water & pharmaceutical samples.

新型电化学传感器被用于研究尿酸药物亚砜腙(SLF),该药物口服用于治疗痛风和预防结石形成。硫唑嘌呤腙对肝脏有毒,会增加患史蒂文斯-约翰逊综合征和中毒性表皮坏死溶解症的风险,这两种疾病会危及生命。服用尿酸治疗药物时,避免服用阿司匹林、水杨酸盐和类似的水杨酸衍生物至关重要,因为水杨酸盐可抑制肾小管尿酸分泌,尤其是在低剂量时。因此,确定 SLF 意义重大。为了深入研究涉及 SLF 的护理和相互作用,我们采用了一种 r-GO@CPE(还原氧化石墨烯修饰碳浆电极)来研究 SLF。利用各种表征技术,如 X 射线衍射 (XRD)、扫描电子显微镜 (SEM)(带能量色散 X 射线衍射谱 (EDS))、傅立叶变换红外光谱 (FTIR) 和电子阻抗光谱 (EIS),对电极改性剂进行了分析。与碳糊电极相比,r-GO@CPE 具有更丰富的电活性表面积、更高的标准异构速率常数 (ket) 和更小的电荷电阻 (Rct),这证明了其良好的催化活性。对 SLF 的分析研究是通过伏安技术实现的,如循环伏安法和方波伏安法(CV & SWV)。在 pH 值为 9.2 时获得了最佳结果,在 0.2-1.2 V 的电位范围内出现了氧化峰。SWV 被用于定量估计 SLF,其检测限(LOD)和定量限(LOQ)分别为 1.10 × 10-8 M 和 3.6 × 10-8 M。这种新方法还被用于测定生物、水和样品以及药物样品中的 SLF 浓度。
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引用次数: 0
A comparison study of three green syntheses based on MCM-41 nanocatalyst for removal of toxic BTES vapors from the gas stream 基于 MCM-41 纳米催化剂的三种绿色合成法去除气流中有毒 BTES 蒸汽的比较研究
Pub Date : 2024-08-12 DOI: 10.1016/j.nxmate.2024.100340
Mohammad Heydari , Tayebeh Tabatabaie , Fazel Amiri , Seyed Enayat Hashemi

Utilizing waste resources to produce materials that lessen environmental pollution is one of the current directions for sustainable development. In this study, we discuss the potential efficacy of nanoparticles (MCM-41, Co-MCM-41, and ALV-TiO2/Co-MCM-41) in eradicating noxious benzene, toluene, ethylbenzene, styrene (BTES) vapors. The nanoparticles MCM-41 and Co-MCM-41 were made using pure Nano-silica extracted from rice husk. Additionally, Aloe vera extract was used to create the nanoparticles ALV-TiO2/Co-MCM-41. The sol-gel method was used to create MCM-41, and Co-MCM-41 nanoparticles, and the doping method to prepare ALV-TiO2/Co-MCM-41 nanocomposites. The same conditions were used for all experiments and the analysis of nanoparticle structure. According to the BET results, the nanoparticles' average pore size is between 5.6 and 14.9 nm, and their specific surface areas range from 207.4 to 793.8 m2/ g. In the physical adsorption mode, the properties of prepared nanoparticles were investigated, and the results showed that all three nanoparticles have significant removal capacity for BTES gas. They showed the highest theoretical successful adsorption capacity (MCM-41: 95.85 %, Co-MCM-41: 97.35 %, and ALV-TiO2/Co-MCM-41: 100 %) in the first run. These materials' high capacity for toxic BTES vapor adsorption by the nanoparticles and highly reusable nature (up to 14 consecutive cycles) demonstrate their efficacy in the removal of toxic gases in relevant industries.

利用废弃资源生产可减少环境污染的材料是当前可持续发展的方向之一。在本研究中,我们讨论了纳米粒子(MCM-41、Co-MCM-41 和 ALV-TiO2/Co-MCM-41)在消除有害的苯、甲苯、乙苯和苯乙烯(BTES)蒸汽方面的潜在功效。纳米粒子 MCM-41 和 Co-MCM-41 是用从稻壳中提取的纯纳米二氧化硅制成的。此外,芦荟提取物也用于制造 ALV-TiO2/Co-MCM-41 纳米粒子。溶胶-凝胶法用于制造 MCM-41 和 Co-MCM-41 纳米粒子,掺杂法用于制备 ALV-TiO2/Co-MCM-41 纳米复合材料。所有实验和纳米粒子结构分析均采用相同的条件。在物理吸附模式下,研究了所制备纳米粒子的特性,结果表明这三种纳米粒子对 BTES 气体都有显著的去除能力。在第一次运行中,它们的理论吸附成功率最高(MCM-41:95.85%;Co-MCM-41:97.35%;ALV-TiO2/Co-MCM-41:100%)。这些材料的纳米颗粒对有毒 BTES 蒸汽的高吸附容量和高度可重复使用性(可连续使用 14 次)证明了它们在相关行业去除有毒气体的功效。
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引用次数: 0
Enhanced room temperature exchange bias caused by antiferromagnetism strengthening 反铁磁性强化导致室温交换偏置增强
Pub Date : 2024-08-12 DOI: 10.1016/j.nxmate.2024.100347
Jiale Guo, Qizhong Zhao, Siying Yu, Sen Kong, Long Xian, Adil Murtaza, Yin Zhang, Chao Zhou, Fanghua Tian, Sen Yang

In this work, Mn55Bi45-xBx (0 ≤ x ≤ 2) alloys were prepared by arc-melting, and the low-temperature ferromagnetic MnBi phase was investigated in 300 K. Through the XRD refinement results, it can be found that the lattice parameters of the alloys change with the B doping amount. When x = 1, an optimal room temperature spontaneous exchange bias effect was observed in the Mn55Bi44B. This phenomenon can be attributed to B with a smaller atomic radius occupying the Bi position, resulting in more Mn atoms into interstitial sites and more antiferromagnetic clusters on the ferromagnetic matrix. This work focuses on the effect of B doping on the structure and exchange bias behavior in Mn55Bi45 alloy, providing a way to design room temperature spintronic devices.

本文采用电弧熔炼法制备了Mn55Bi45-xBx(0 ≤ x ≤ 2)合金,并研究了其在300 K下的低温铁磁性MnBi相。通过 XRD 精炼结果可以发现,合金的晶格参数随 B 掺杂量的变化而变化。当 x = 1 时,在 Mn55Bi44B 中观察到最佳室温自发交换偏置效应。这一现象可归因于具有较小原子半径的 B 占据了 Bi 的位置,从而使更多的 Mn 原子进入间隙位点,并在铁磁基体上形成更多的反铁磁簇。这项研究的重点是掺杂 B 对 Mn55Bi45 合金结构和交换偏压行为的影响,为设计室温自旋电子器件提供了一种方法。
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引用次数: 0
Biomass of Anthonotha macrophylla leaf extract as a mild steel acid corrosion inhibitor: Experimental and theoretical study 作为低碳钢酸腐蚀抑制剂的大戟科植物叶提取物的生物量:实验和理论研究
Pub Date : 2024-08-11 DOI: 10.1016/j.nxmate.2024.100344
Ifeoma M. Iloamaeke , Sylvester Ezenwa , Lukman Olasunkanmi , Kevin Lobb , Nnaemeka Nnaji

This study investigated weight loss and electrochemical impedance spectroscopy (EIS) to explore the inhibition potential of Anthonotha macrophylla leaf extract (AME) on mild steel corrosion in 0.5 M H2SO4 medium. The result shows that the highest inhibition efficiency of 90.47 % at 303 K and 80.02 % at 333 K were obtained. At temperatures of 303 K and 333 K, it was discovered that the corrosion rate decreased as the concentration of the AME inhibitor rose from 0.1 g/L (7.73×104gcm−2hr−1) to 0.5 g/L (2.27×104 gcm−2hr−1). The result of the EIS measurement is in consistent with that of the weight loss method. Adsorption isotherms portrayed that Tempkin and Freundlich's adsorption isotherms were obeyed. Calculated values of Ea, Hads and Gads suggested a physical adsorption mechanism. FTIR, SEM-EDX, and XRD measurements revealed that the AME inhibitor efficiently shields the mild steel surface from further corrosion attack by inducing the formation of passivated film on the mild steel surface. The calculated quantum parameters correlated with experimental results, thus, AME can be used as an alternative inhibitor for the protection of mild steel against corrosion.

本研究采用失重法和电化学阻抗光谱法(EIS)来探讨大叶石竹叶提取物(AME)在 0.5 M H2SO4 介质中对低碳钢腐蚀的抑制潜力。结果表明,在 303 K 和 333 K 温度下,AME 的最高抑制效率分别为 90.47 % 和 80.02 %。在 303 K 和 333 K 温度下,发现随着 AME 抑制剂浓度从 0.1 g/L (7.73×10-4gcm-2hr-1)升至 0.5 g/L (2.27×10-4 gcm-2hr-1),腐蚀速率降低。EIS 测量的结果与失重法的结果一致。吸附等温线描绘出了 Tempkin 和 Freundlich 吸附等温线。Ea、∆Hads 和 ∆Gads 的计算值表明这是一种物理吸附机制。傅立叶变换红外光谱(FTIR)、扫描电子显微镜(SEM-EDX)和 X 射线衍射(XRD)测量结果表明,AME 抑制剂通过在低碳钢表面形成钝化膜,有效地保护了低碳钢表面,使其免受进一步的腐蚀侵蚀。计算得出的量子参数与实验结果相关,因此 AME 可用作保护低碳钢免受腐蚀的替代抑制剂。
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引用次数: 0
Entropic stabilization in lithium-rich transition metal layered oxides – A perspective 富锂过渡金属层状氧化物的熵稳定--一个视角
Pub Date : 2024-08-06 DOI: 10.1016/j.nxmate.2024.100332
Sven Burke , Minghao Zhang , Jason R. Croy , Ying Shirley Meng

In this paper we offer a new perspective on how the principles of high entropy design for oxide materials can be applied to lithium rich transition metal oxide cathodes. We discuss the structure, unique properties, and synthetic dependence of lithium rich transition metal oxide cathodes as well as some background on high entropy oxides. We then discuss the benefits of entropic stabilization in reducing the rigor and increasing the consistency of synthesizing phase pure cathodes materials. We draw parallels between the established temperature, time and transformation relationships used in synthesis of materials and electrochemistry to propose a voltage, time, and transformation analogue that can be used to help explore the phase transformations of lithium rich transition metal oxide cathodes over cycling. This proposed voltage, time, and transformation system is then used to explore the use of entropic stabilization of lithium rich transition metal oxide cathodes during electrochemical cycling. Finally, considerations for the design and limitations of entropic stabilization for lithium rich transition metal oxide cathodes are discussed, and solutions are offered.

在本文中,我们从一个新的角度探讨了如何将氧化物材料的高熵设计原理应用于富锂过渡金属氧化物阴极。我们讨论了富锂过渡金属氧化物阴极的结构、独特性质和合成依赖性,以及高熵氧化物的一些背景。然后,我们讨论了熵稳定在降低相纯阴极材料合成的严谨性和提高一致性方面的益处。我们将材料合成和电化学中使用的既定温度、时间和转化关系相提并论,提出了一种电压、时间和转化类似物,可用于帮助探索富锂过渡金属氧化物阴极在循环过程中的相变。然后,利用所提出的电压、时间和转化系统来探索富锂过渡金属氧化物阴极在电化学循环过程中的熵稳定。最后,讨论了富锂过渡金属氧化物阴极熵稳定设计的注意事项和局限性,并提出了解决方案。
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引用次数: 0
Methodological characterization of X-ray absorption Spectroscopy in small molecule conversion processes utilizing energy catalytic nanomaterials 利用能量催化纳米材料的小分子转化过程中 X 射线吸收光谱的方法学特征
Pub Date : 2024-08-06 DOI: 10.1016/j.nxmate.2024.100343
Rui Ren , Sitan Li , Yulan Gu , Guifen Li , Dongdong Xue , Nuo Liu , Yali Zhang , Li An , Jiangwei Zhang

The challenges posed by environmental pollution, global warming resulting from carbon dioxide emissions, and energy scarcity jeopardize the sustainable progress of humanity. Prioritizing the advancement and sustainability of renewable energy sources is imperative to bolster global efforts promoting the displacement of fossil fuels and attaining carbon neutrality. Diverse material categories have been explored, encompassing potential applications in nitrogen reduction reactions, carbon dioxide reduction, water electrolysis, biomass conversion, and battery catalysis. These materials have undergone refinement through techniques like alloy synthesis, introduction of defects/dopants, and construction of heterostructures, resulting in significant enhancements. While many catalysts have demonstrated excellent catalytic performance in reactions such as nitrogen reduction, carbon dioxide reduction, water splitting, and biomass conversion, numerous questions regarding catalyst structure, active site functionality, and catalytic mechanisms remain unanswered. In this review, we summarize the progress of nanomaterials in energy catalytic conversion (The process where catalytic nanomaterials facilitate the conversion of energy carriers or small molecules into valuable products) of small molecules over the past five years, and systematically illustrate the characterization of nanomaterials in chemical reactions by X-ray absorption spectroscopy (XAS). Utilizing XAS technology to identify the active components of catalysts, track the dynamic structural evolution of catalysts, and observe stable reaction intermediates in transition metal single-atom catalysts, transition metal oxides, and metal polycrystals. XAS shows promising potential in various fields such as carbon reduction, nitrogen reduction, biomass conversion and porous materials, garnering widespread recognition in the catalysis community.

环境污染、二氧化碳排放导致的全球变暖以及能源匮乏带来的挑战危及人类的可持续发展。优先考虑可再生能源的进步和可持续发展,是推动全球努力取代化石燃料和实现碳中和的当务之急。目前已探索出多种材料类别,包括氮还原反应、二氧化碳还原、水电解、生物质转化和电池催化等方面的潜在应用。通过合金合成、引入缺陷/掺杂剂和构建异质结构等技术对这些材料进行了改进,使其性能显著提高。虽然许多催化剂在氮还原、二氧化碳还原、水分离和生物质转化等反应中表现出了卓越的催化性能,但有关催化剂结构、活性位点功能和催化机理的许多问题仍未得到解答。在这篇综述中,我们总结了过去五年来纳米材料在小分子能量催化转化(催化纳米材料促进能量载体或小分子转化为有价值产品的过程)方面的研究进展,并通过 X 射线吸收光谱(XAS)系统阐述了纳米材料在化学反应中的表征。利用 XAS 技术鉴定催化剂的活性成分,跟踪催化剂的动态结构演变,观察过渡金属单原子催化剂、过渡金属氧化物和金属多晶体中稳定的反应中间体。XAS 在碳还原、氮还原、生物质转化和多孔材料等多个领域显示出巨大的潜力,获得了催化界的广泛认可。
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引用次数: 0
Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment 通过第一原理计算和实验研究 Mo3NiB3 和 Mo2NiB2 金属陶瓷
Pub Date : 2024-08-05 DOI: 10.1016/j.nxmate.2024.100324
Ming Yu , Xuechen Zhang , Wenhu Li , Taotao Ai , Hongfeng Dong , Zirun Yang

In this work, the mechanical properties of Mo3NiB3 and Mo2NiB2 phases in Mo-Ni-B cermets were studied. The first-principles calculation results demonstrate the thermodynamic and mechanical stability of both Mo3NiB3 and Mo2NiB2. Among them, Mo2NiB2 shows superior stability and toughness compared to Mo3NiB3. On the other hand, the Young’s modulus and hardness values of Mo3NiB3 are higher than those of Mo2NiB2. Mo3NiB3 exhibits enhanced isotropy and stronger covalent bonding properties, as confirmed by DOS and Mulliken analysis. Further research shows that Mo3NiB3 has brittleness (B/G = 1.586) and high Vickers hardness (22.3 GPa), indicating its potential use as a wear-resistant material. To validate the accuracy of the theoretical calculations, Mo3NiB3 and Mo2NiB2 cermets were fabricated through vacuum hot pressing sintering, followed by comprehensive analysis of their microstructure and mechanical properties. Specifically, the experimentally measured compressive strength and hardness values of Mo3NiB3 (3213.2 MPa and 3264.2 HV0.3, respectively) were closely matched by the theoretical predictions. Notably, these experimental findings are in good agreement with the theoretically calculated values. This investigation provides reference value for a more in-depth analysis of the mechanical properties of Mo-Ni-B cermets, provides a theoretical and practical basis for its application in the field of materials, and promotes the development of Mo-Ni-B cermets materials.

本文研究了 Mo-Ni-B 金属陶瓷中 Mo3NiB3 和 Mo2NiB2 相的力学性能。第一性原理计算结果证明了 Mo3NiB3 和 Mo2NiB2 的热力学和力学稳定性。其中,Mo2NiB2 的稳定性和韧性优于 Mo3NiB3。另一方面,Mo3NiB3 的杨氏模量和硬度值均高于 Mo2NiB2。经 DOS 和 Mulliken 分析证实,Mo3NiB3 表现出更强的各向同性和共价键性能。进一步的研究表明,Mo3NiB3 具有脆性(B/G = 1.586)和高维氏硬度(22.3 GPa),这表明它有可能用作耐磨材料。为了验证理论计算的准确性,我们通过真空热压烧结法制造了 Mo3NiB3 和 Mo2NiB2 金属陶瓷,并对其微观结构和机械性能进行了全面分析。具体而言,实验测量的 Mo3NiB3 抗压强度和硬度值(分别为 3213.2 MPa 和 3264.2 HV0.3)与理论预测值非常吻合。值得注意的是,这些实验结果与理论计算值非常吻合。这项研究为更深入地分析 Mo-Ni-B 金属陶瓷的力学性能提供了参考价值,为其在材料领域的应用提供了理论和实践依据,促进了 Mo-Ni-B 金属陶瓷材料的发展。
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