FlatChem最新文献_第3页

The emergence of graphene and its nanomaterials based natural rubber nanocomposites: A short review on the latest trends on its preparations, properties and applications 基于石墨烯及其纳米材料的天然橡胶纳米复合材料的出现：石墨烯及其纳米材料基天然橡胶纳米复合材料的出现：有关其制备、性能和应用的最新趋势简评

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-10 DOI: 10.1016/j.flatc.2024.100758

Sachin Sharma Ashok Kumar , M. Nujud Badawi , Khishn K. Kandiah , K. Ramesh , S. Ramesh , S. Ramesh , S.K. Tiong

The two-dimensional (2D) graphene material has been a rising star in the area of polymer nanocomposites and materials science due to its excellent mechanical, electrical and thermal properties, gas barrier performance and high surface area. Hence, this makes graphene and its nanomaterials an ideal multifunctional filler for rubbers, which improved the overall properties of the natural rubber (NR) matrix. However, in order to tailor the interfacial interaction, appropriate graphene dispersion, the vulcanization kinetics etc., it is vital to carefully consider the utilization of the graphene properties in the rubber nanocomposites to yield high quality nanocomposites. This review offers the coverage on the recent methods and trends to uniformly disperse nanofillers in rubber matrix, to construct a strong interfacial interaction between the NR and graphene and the effects of graphene oxide (GO) and reduced GO (rGO) on the vulcanization behaviour of NR nanocomposites. The properties of these nanocomposites will be discussed to provide an intuition into the major necessities of graphene fillers with respect to several industrial applications. Finally, the challenges that need to be addressed in order to attain advanced device performance will be discussed along with the future perspectives. It is envisaged that the outstanding functional properties of the 2D fillers and their combinations could be exploited to fabricate graphene/NR nanocomposites, thus making it a potential candidate as a new class of advanced materials in the near future.

二维（2D）石墨烯材料因其优异的机械、电气和热性能、气体阻隔性能和高比表面积，已成为聚合物纳米复合材料和材料科学领域一颗冉冉升起的新星。因此，石墨烯及其纳米材料成为橡胶的理想多功能填料，可改善天然橡胶（NR）基体的整体性能。然而，为了定制界面相互作用、适当的石墨烯分散、硫化动力学等，必须仔细考虑如何在橡胶纳米复合材料中利用石墨烯的特性，以获得高质量的纳米复合材料。本综述介绍了在橡胶基体中均匀分散纳米填料、在 NR 与石墨烯之间构建强界面相互作用的最新方法和趋势，以及氧化石墨烯 (GO) 和还原 GO (rGO) 对 NR 纳米复合材料硫化行为的影响。我们将讨论这些纳米复合材料的特性，以便让人们直观地了解石墨烯填料在几种工业应用中的主要必要性。最后，还将讨论实现先进设备性能所面临的挑战以及未来展望。预计二维填料及其组合的出色功能特性可用于制造石墨烯/NR 纳米复合材料，从而使其在不久的将来成为一类新型先进材料的潜在候选材料。

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引用次数: 0

Synergistic advancements: Exploring MXene/graphene oxide and MXene/reduced graphene oxide composites for next-generation applications 协同进步：探索用于下一代应用的 MXene/氧化石墨烯和 MXene/还原氧化石墨烯复合材料

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-10 DOI: 10.1016/j.flatc.2024.100759

Siavash Iravani , Atefeh Zarepour , Ehsan Nazarzadeh Zare , Pooyan Makvandi , Arezoo Khosravi , Ali Zarrabi

The exploration of MXene-graphene oxide (GO) and MXene-reduced GO (rGO) composites represents a significant leap forward in the development of advanced materials for next-generation applications. This review delves into the synergistic properties of MXene and GO, highlighting their combined potential to develop various technological fields. MXenes, with their unique two-dimensional structure and exceptional electrical conductivity, coupled with the remarkable mechanical strength and flexibility of GO, create composites with enhanced performance characteristics. These materials exhibit superior electrochemical properties, making them ideal candidates for energy storage devices such as supercapacitors and batteries. Additionally, their excellent thermal and mechanical properties open new avenues in the fields of electronics, sensors, and catalysis. This review seeks to explore the specific areas where MXene-(r)GO composites demonstrate exceptional promise, such as energy storage, sensing technologies, electromagnetic interference shielding, visible/infrared camouflages, and advanced materials development. These composites offer a promising pathway to address the growing demands for high-performance, multifunctional materials in various industrial sectors. This review aims to provide insights into the fundamental mechanisms driving the enhanced properties of MXene-(r)GO composites and to inspire further research and development in this exciting area of material science.

对 MXene-氧化石墨烯（GO）和 MXene-还原 GO（rGO）复合材料的探索，代表着在开发用于下一代应用的先进材料方面的一次重大飞跃。本综述深入探讨了 MXene 和 GO 的协同特性，强调了它们在开发各种技术领域的综合潜力。二氧杂环烯具有独特的二维结构和优异的导电性，再加上 GO 卓越的机械强度和柔韧性，可制成具有更高性能特征的复合材料。这些材料具有优异的电化学特性，是超级电容器和电池等储能设备的理想候选材料。此外，它们出色的热性能和机械性能也为电子、传感器和催化领域开辟了新的途径。本综述旨在探讨 MXene-(r)GO复合材料在能源储存、传感技术、电磁干扰屏蔽、可见光/红外线伪装和先进材料开发等特定领域的应用前景。这些复合材料为满足各工业领域对高性能、多功能材料日益增长的需求提供了一条大有可为的途径。本综述旨在深入探讨 MXene-(r)GO复合材料性能增强的基本机理，并鼓励在这一令人兴奋的材料科学领域开展进一步的研究和开发。

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引用次数: 0

Photocatalytic performance of acid exfoliated graphitic carbon nitride (g-C3N4) for the degradation of dye under direct sunlight 酸性剥落氮化石墨（g-C3N4）在阳光直射下降解染料的光催化性能

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-10 DOI: 10.1016/j.flatc.2024.100762

H.M. Solayman , Noor Yahida Yahya , Kah Hon Leong , Md. Kamal Hossain , Kang Kang , Lan Ching Sim , Kyung-Duk Zoh , Md. Badiuzzaman Khan , Azrina Abd Aziz

Graphitic carbon nitride (g-C₃N₄) is one of the most promising semiconductor materials applied in photocatalytic applications. However, the photocatalytic performance of bulk g-C₃N₄ was not satisfactory due to poor visible-light absorption, quick recombination, and low amount of active interfacial reaction sites. In this study, we have modified the bulk g-C₃N₄ by acid (nitric, hydrochloric and sulphuric) exfoliation to enhance the photocatalytic degradation of methylene blue (MB) and methyl orange (MO) dye. Sulfuric acid-treated g-C₃N₄ photocatalyst (CN-S) presented significant photocatalytic degradation toward both MO and MB compared to the pristine g-C₃N₄. The photocatalytic degradation performance for CN-S is found to be ∼ 96.89 % for MO and ∼ 93.12 % for MB under 150 min under direct sunlight irradiation. Free radical scavenging tests showed the superoxide radicals (•O₂⁻) were mostly responsible to the photodegradation of dyes while comparing to hydroxyl radicals (•OH) and photo-induced holes (h⁺). Which is attributed by Photoluminescence (PL) and time resolved PL emission spectra indicated a low electron-hole pair’s (e⁻/h⁺) recombination and longer charge-carrier lifetime. Moreover, the CN-S showed excellent recyclability for up to 5 runs with a slight reduction of degradation performance from 96.89 to 90.55 % for MO and 93.12 % to 88.84 % for MB dye, respectively. Ultimately, the results demonstrated that CN-S was a superb photocatalyst for the elimination and deterioration of MB and MO dyes from wastewater.

氮化石墨碳（g-C3N4）是光催化应用中最有前途的半导体材料之一。然而，块状 g-C3N4 的光催化性能并不令人满意，原因在于其对可见光的吸收能力较差、重组速度快以及活性界面反应位点较少。在本研究中，我们通过酸（硝酸、盐酸和硫酸）剥离对块状 g-C3N4 进行了改性，以增强其对亚甲蓝（MB）和甲基橙（MO）染料的光催化降解能力。与原始 g-C3N4 相比，硫酸处理过的 g-C3N4 光催化剂（CN-S）对 MO 和 MB 的光催化降解效果显著。在阳光直射下 150 分钟，CN-S 对 MO 的光催化降解率为 96.89%，对 MB 的光催化降解率为 93.12%。自由基清除试验表明，与羟自由基（-OH）和光诱导空穴（h+）相比，超氧自由基（-O2-）对染料的光降解起主要作用。光致发光（PL）和时间分辨 PL 发射光谱表明，电子-空穴对（e-/h+）重组率低，电荷-载流子寿命长。此外，CN-S 在长达 5 次的运行中表现出优异的可回收性，但降解性能略有下降，MO 和 MB 染料的降解性能分别从 96.89% 和 93.12% 下降到 90.55% 和 88.84%。最终，研究结果表明，CN-S 是消除和降解废水中 MB 和 MO 染料的极佳光催化剂。

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引用次数: 0

Sustainable vertically-oriented graphene-electrode memristors for neuromorphic applications 用于神经形态应用的可持续垂直导向石墨烯电极忆阻器

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-09 DOI: 10.1016/j.flatc.2024.100755

Ben Walters, Michael S.A. Kamel, Mohan V. Jacob, Mostafa Rahimi Azghadi

Neuromorphic computing, an innovative field in electronic and computing engineering, aims to enhance computing paradigms by simulating brain processes. Memristors, a two-terminal device, hold promise in revolutionising neuromorphic architectures by circumventing the Von-Neumann bottleneck. The performance and applicability of memristors heavily rely on the materials and fabrication processes employed. Graphene exhibits unique properties that can be leveraged in memristor design. Moreover, graphene stands out as a material with the potential for large-scale, sustainable production through Plasma Enhanced Chemical Vapour Deposition (PECVD). Notably, the properties of graphene-electrode memristors vary with minor structural differences induced by different PECVD temperatures. This paper reports the synthesis of graphene electrodes by time- and cost-effective PECVD from a sustainable plant extract for memristors. In addition, this paper delves into investigating how these structural variations impact the properties of graphene memristors and explores their potential exploitation in neuromorphic applications for implementing the well-known Spike Timing Dependent Plasticity (STDP) learning mechanism. The paper also utilises the developed STDP learning to perform an unsupervised spike-based pattern classification task.

神经形态计算是电子和计算工程领域的一个创新领域，旨在通过模拟大脑过程来改进计算模式。忆阻器是一种双端器件，有望通过规避冯-诺伊曼瓶颈彻底改变神经形态架构。忆阻器的性能和适用性在很大程度上取决于所采用的材料和制造工艺。石墨烯具有独特的性能，可在忆阻器设计中加以利用。此外，石墨烯还是一种有潜力通过等离子体增强化学气相沉积（PECVD）技术实现大规模、可持续生产的材料。值得注意的是，石墨烯电极忆阻器的特性会因不同的 PECVD 温度而产生细微的结构差异。本文报告了利用一种可持续植物提取物，通过省时、经济的 PECVD 技术合成石墨烯电极，并将其用于忆阻器。此外，本文还深入研究了这些结构变化如何影响石墨烯忆阻器的特性，并探讨了在神经形态应用中利用石墨烯忆阻器实现著名的尖峰时序可塑性（STDP）学习机制的潜力。本文还利用所开发的 STDP 学习机制执行了一项基于尖峰模式的无监督分类任务。

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引用次数: 0

Development of 2D Ir-DMG nanosheets as a colorimetric sensor probe for Ni (II) sensing and a highly sensitive, reliable, and portable colorimetric sensor device for environmental analysis 开发二维 Ir-DMG 纳米片作为镍 (II) 检测的比色传感器探针，以及用于环境分析的高灵敏度、可靠和便携式比色传感器装置

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-09 DOI: 10.1016/j.flatc.2024.100763

Hemal Weerasinghe , Maheshika Kumarihamy , Hui-Fen Wu

The era of nanomaterials made a revolutionary change in colorimetric sensing with ultra-high sensitivity, improved reactivity, and enhanced photoactivity. The first-ever novel 2D metal–organic nanosheets were synthesized using IrCl₃ and Dimethylglyoxime (DMG) by probe ultrasonication (PUS) followed by a solvothermal wet-chemical approach. This material has shown a rapid color change from yellow to crimson red with Ni (II) after the formation of complex. The UV–visible absorption spectra are the conventional methodology for colorimetric sensors and here, it was given a perfect linear relationship with an R² of 0.99 and an LOD of 1.60 µM (0.1 ppm). The average calculated molar extinction coefficient for this system was 1889.30 M⁻¹ cm⁻¹. This is comparatively high absorptivity value. In addition, a novel Arduino-based colorimetric sensor device and corresponding software were developed under the name of “Chrom Metrics”. This Arduino device is unique since it can sense all wavelengths and the combined RGB delta E values. Therefore, it can provide more information/rationale for colorimetry than other devices/methods. The same Ir-DMG & Ni (II) system showed a perfect linear relationship with an R² of 0.98 and a LOD of 0.85 µM (0.05 ppm) by the data obtained from this sensor device. Thus, this new device is easier and more accurate, highly efficient, rapid, highly selective, and sensitive.

纳米材料时代的到来使比色传感技术发生了革命性的变化，它具有超高的灵敏度、更好的反应活性和更强的光活性。利用 IrCl3 和二甲基乙二醛（DMG），通过探针超声（PUS）和溶热湿化学方法首次合成了新型二维金属有机纳米片。该材料与 Ni (II) 形成络合物后，颜色迅速从黄色变为深红色。紫外-可见吸收光谱是比色传感器的传统方法，在这里，它具有完美的线性关系，R2 为 0.99，LOD 为 1.60 µM（0.1 ppm）。该系统计算得出的摩尔消光系数平均值为 1889.30 M-1 cm-1。这是一个相对较高的吸收值。此外，还以 "Chrom Metrics "为名开发了一种基于 Arduino 的新型比色传感器设备和相应软件。这种 Arduino 设备非常独特，因为它可以感应所有波长和 RGB delta E 值的组合。因此，与其他设备/方法相比，它能为色度测量提供更多信息/依据。同样的 Ir-DMG & Ni (II) 系统显示出完美的线性关系，R2 为 0.98，从该传感器装置获得的数据显示，LOD 为 0.85 µM（0.05 ppm）。因此，这种新装置更加简便、准确、高效、快速、高选择性和灵敏。

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引用次数: 0

Boosting supercapacitive performance of SnS2 via trace Pb doping 通过掺杂微量铅提高 SnS2 的超级电容性能

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-05 DOI: 10.1016/j.flatc.2024.100756

Yuming Dai , Zhendong Hao , Yuhan Zeng , Guochang Li , Zhen Shen , Xingyu Zhu , Yuqian Xu , Xue Wang , Fangyu Zhu , Lijun Yang , Xizhang Wang , Qiang Wu , Zheng Hu

High-performance electrode materials are crucial for enhancing the performance of supercapacitors. Among various candidates, pseudo-capacitive SnS₂ is a promising one due to its high specific capacitance, earth-abundance, nontoxicity as well as low-cost. However, its actual electrochemical performance is restricted owing to the poor intrinsic conductivity and current fabrication processes on improving the conductivity are usually complicated. In this study, based on first-principles calculations, Pb doping is introduced to enhance the conductivity of SnS₂. Pb-doped SnS₂ nanosheets are synthesized via a simple one-step hydrothermal method. With trace Pb doping (Pb_o._o1SnS₂), an impressive 4-order-of-magnitude increase in conductivity was achieved compared to pristine SnS₂. Furthermore, Pb-doped SnS₂ nanosheets exhibit a superior mass-specific capacitance of 533.7 F g⁻¹ at 50 mV s⁻¹ and excellent long-term capacitance retention of 90.2 % over 100,000 cycles at 5 A g⁻¹. This study presents a simple and effective approach to enhancing the supercapacitor performance of SnS₂ and advances the practical applications of electrochemical energy storage devices based on 2D materials.

高性能电极材料对于提高超级电容器的性能至关重要。在各种候选材料中，赝电容 SnS2 因其高比电容、富集性、无毒性和低成本而很有前途。然而，由于其内在电导率较低，其实际电化学性能受到限制，而且目前提高电导率的制造工艺通常比较复杂。本研究在第一原理计算的基础上，引入了掺杂铅来提高 SnS2 的导电性。掺杂铅的 SnS2 纳米片是通过简单的一步水热法合成的。与原始 SnS2 相比，掺杂痕量 Pb（Pbo.o1SnS2）后的电导率提高了 4 个数量级，令人印象深刻。此外，掺杂铅的 SnS2 纳米片在 50 mV s-1 的条件下显示出 533.7 F g-1 的优异质量比电容，在 5 A g-1 的条件下，经过 100,000 次循环，电容保持率达到 90.2%。这项研究提出了一种简单有效的方法来提高 SnS2 的超级电容器性能，并推动了基于二维材料的电化学储能器件的实际应用。

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引用次数: 0

Fluorinated reduced graphene oxide nanosheets for symmetric supercapacitor device performance 实现对称超级电容器器件性能的氟化还原氧化石墨烯纳米片

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-05 DOI: 10.1016/j.flatc.2024.100757

Vediyappan Thirumal , Bathula Babu , Planisamy Rajkumar , Jin-Ho Kim , Kisoo Yoo

This study explores the potential of using spent lithium-ion battery anodes (graphite) for fabricating symmetric energy devices through a simple regeneration process. Specifically, the use of fluorine-doped reduced graphene oxide (RGO) nanosheets derived from waste batteries as the basis for a symmetric supercapacitor (SC) device is investigated. To enhance the electrochemical energy storage capabilities, a facile hydrothermal technique is employed to synthesize fluorinated graphene. Fluorination of the graphene sheets is successfully realized, as confirmed by the presence of boron with a 2.94 at.% fluorine-doped level, according to the Energy dispersive spectroscopy (EDS) spectrum analysis. Electrochemical analysis of the F-RGO electrode performance consistent with electric double-layer capacitance. Moreover, with a three-electrode system, the F-RGO electrode achieves a maximum specific capacitance of 207F/g under a current density of 1 A/g. A two-electrode symmetric device employing F-RGO exhibits a specific capacitance of 54F/g at 1 A/g. Furthermore, electrochemical impedance measurements demonstrate low charge transfer resistance (Rct) values, specifically 8.63 Ω for F-RGO, signifying improved electrochemical performance. Thus, fluorine atomic doping in RGO nanosheets contributes to the improvements of the specific capacitance and overall superior electrochemical performance of F-RGO, and F-RGO is a highly electrochemical active material for high-performance energy storage electrodes for SCs.

本研究通过简单的再生过程，探索了利用废旧锂离子电池阳极（石墨）制造对称能源装置的潜力。具体来说，研究了使用从废电池中提取的掺氟还原氧化石墨烯（RGO）纳米片作为对称超级电容器（SC）装置的基础。为了增强电化学储能能力，采用了一种简便的水热技术来合成氟化石墨烯。根据能量色散光谱（EDS）谱分析，掺氟水平为 2.94 at.% 的硼的存在证实了石墨烯片的氟化已成功实现。对 F-RGO 电极进行的电化学分析表明，该电极具有双层电容。此外，在三电极系统中，当电流密度为 1 A/g 时，F-RGO 电极的最大比电容为 207F/g。采用 F-RGO 的双电极对称装置在 1 A/g 电流密度下的比电容为 54F/g。此外，电化学阻抗测量结果表明，F-RGO 的电荷转移电阻（Rct）值较低，具体为 8.63 Ω，这表明其电化学性能得到了改善。因此，在 RGO 纳米片中掺入氟原子有助于提高 F-RGO 的比电容和整体优异的电化学性能，F-RGO 是一种用于高性能 SC 储能电极的高电化学活性材料。

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引用次数: 0

Investigating the role of graphene in the formation and stability of β-phase antimonene islands 研究石墨烯在β相锑岛的形成和稳定性中的作用

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-10-05 DOI: 10.1016/j.flatc.2024.100754

M. Guadalupe Gómez-Farfán , L. Avilés-Félix , Esteban D. Cantero , Esteban A. Sánchez , Laura N. Serkovic-Loli

Two-dimensional materials have shown tremendous potential for various technological applications. Particularly, 2D antimony exhibits high applicability in electronics, sensors, and batteries. This 2D material, known as antimonene, presents two stable phases:

α

(rectangular lattice) and

β

(honeycomb lattice), whose formation depends on the substrate where antimony is deposited. In this study, we investigated the growth of antimonene islands on graphene, forming an antimonene/graphene heterostructure. To demonstrate the significance of graphene in the synthesis of antimonene, we also studied antimony deposited on a bare copper foil similar to the one used for the graphene substrate. Antimony deposition exhibits the

β

phase antimonene structure when deposited on top of monolayer graphene, but not when deposited on a bare copper foil, nor on top of multilayer graphene. Additionally, we investigated the stability of the heterostructure after exposure to air. Pure antimony islands are formed when evaporated in high vacuum on top of graphene and copper substrates, and antimony atoms oxidize upon exposure to air. After annealing the sample in ultra-high-vacuum at temperatures lower than 200

°

C, more than half of pure antimony is recovered and almost all oxidized antimony is desorbed from the graphene substrate. In contrast, almost none of the oxidized antimony is desorbed from the bare copper substrate, highlighting the key role of the heterostructure on the formation and preservation of the physical and chemical properties of the deposited 2D material.

二维材料在各种技术应用中显示出巨大的潜力。尤其是二维锑，在电子、传感器和电池领域具有很高的应用价值。这种被称为锑的二维材料呈现出两种稳定相：α（矩形晶格）和β（蜂窝晶格），其形成取决于沉积锑的基底。在本研究中，我们研究了锑岛在石墨烯上的生长，形成了锑/石墨烯异质结构。为了证明石墨烯在锑的合成中的重要性，我们还研究了沉积在裸铜箔上的锑，该铜箔与石墨烯基底所用的铜箔类似。当锑沉积在单层石墨烯上面时，会呈现出 β 相锑结构，而沉积在裸铜箔上或多层石墨烯上面时则不会。此外，我们还研究了异质结构暴露在空气中后的稳定性。在高真空中蒸发到石墨烯和铜基底上时，会形成纯粹的锑岛，暴露在空气中时锑原子会氧化。样品在温度低于 200 °C 的超高真空中退火后，一半以上的纯锑被回收，几乎所有氧化锑都从石墨烯基底中解吸出来。相比之下，几乎没有氧化锑从裸铜基底中解吸出来，这凸显了异质结构在形成和保持沉积二维材料的物理和化学特性方面的关键作用。

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引用次数: 0

Exploring the potential of α-Ge(1 1 1) monolayer in photocatalytic water splitting for hydrogen production 探索α-Ge（1 1 1）单层在光催化水分离制氢中的潜力

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-09-29 DOI: 10.1016/j.flatc.2024.100753

Vinícius G. Garcia , Guilherme J. Inacio , Luciano F. Filho , Luíza T. Pacheco , Fernando N.N. Pansini , Marcos G. Menezes , Wendel S. Paz

In this study, the structural, electronic, and optical properties of 2D α-Ge(1 1 1) are investigated using Density Functional Theory (DFT) calculations, complemented by many-body perturbation theory calculations based on the GW/BSE approach. The thermodynamic stability of this material is assessed through ab initio molecular dynamics simulations (AIMD), and their dynamic stability is confirmed via phonon dispersion calculations. The analysis of the optical properties reveals significant absorption peaks in both visible and ultraviolet regions, with an absorption edge at 47 eV (1.87 eV without excitonic effects). The band edges are well-aligned with water redox potentials at neutral pH, making them suitable for water-splitting applications. For other pH levels, we find the process may be feasible through the participation of different excited states populated by light absorption. Remarkably, the α-Ge(1 1 1) monolayer demonstrates a predicted solar-to-hydrogen conversion efficiency of 34.80 %, outperforming many other two-dimensional materials. These findings position the α-Ge(1 1 1) monolayer as a promising candidate for developing efficient photocatalytic materials for hydrogen generation via overall water splitting.

本研究利用密度泛函理论（DFT）计算，并辅以基于 GW/BSE 方法的多体扰动理论计算，研究了二维 α-Ge（1 1 1）的结构、电子和光学特性。通过原子分子动力学模拟 (AIMD) 评估了这种材料的热力学稳定性，并通过声子色散计算证实了其动态稳定性。光学特性分析表明，该材料在可见光和紫外光区域都有明显的吸收峰，吸收边缘为 47 eV（无激子效应时为 1.87 eV）。在中性 pH 值下，吸收带边缘与水的氧化还原电位完全一致，因此适合用于水分离应用。对于其他 pH 值，我们发现通过光吸收填充的不同激发态的参与，该过程可能是可行的。值得注意的是，α-Ge（1 1 1）单层的太阳能-氢气转换效率预计可达 34.80%，超过了许多其他二维材料。这些发现将α-Ge(1 1 1)单层定位为开发高效光催化材料的理想候选材料，可通过整体水分裂产生氢气。

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引用次数: 0

Exploring phosphorene-protein interactions: An integrated computational and spectroscopic investigation 探索磷烯与蛋白质的相互作用：计算与光谱学综合研究

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem

Pub Date : 2024-09-26 DOI: 10.1016/j.flatc.2024.100752

Silvia Rinaldi , Amalia Malina Grigoras , Maria Caporali , Manuel Serrano-Ruiz , Maurizio Peruzzini , Andrea Ienco , Loredana Latterini

Among 2D materials, exfoliated black phosphorus (or phosphorene) shows great promise for applications in biological domains. However, despite its performances, little is known about the intricate and dynamic interactions that this material can form with proteins. This increases the risk of off-target effects and adds complexity in designing phosphorene-based devices with tailored properties. In this study, we present a straightforward and easily implementable pipeline that integrates spectroscopies with Molecular Dynamics simulations to explore the dynamic interplay between phosphorene and a protein system. Using lysozyme as a deeply investigated reference protein, we employed two theoretical protein models with unique secondary structure folds to increase the descriptive power of the approach and disentangle the complexity and variability of experimental data into a few primary drivers of protein-phosphorene interactions. Our results show that the 2D material does not significantly alter the protein structure, but the observed conformational changes are influenced by the secondary fold. Indeed, while the beta structure interacts mainly through unfolded regions, the alpha fold favours phosphorene binding through structured clusters of residues, leading to more significant structural and dynamic perturbations. By utilizing this pipeline, we have gained valuable insights into the molecular recognition mechanism of phosphorene, enhancing the development of improved phosphorene-based devices. In addition, our methodology offers potential for further applications in biomedicine to characterise interfaces between other 2D (nano)materials and biological entities.

在二维材料中，剥离黑磷（或磷烯）在生物领域的应用前景广阔。然而，尽管这种材料性能卓越，但人们对其与蛋白质之间错综复杂的动态相互作用却知之甚少。这增加了产生脱靶效应的风险，也增加了设计具有定制特性的基于磷烯的器件的复杂性。在本研究中，我们提出了一种简单易行的方法，将光谱学与分子动力学模拟相结合，探索磷烯与蛋白质系统之间的动态相互作用。以溶菌酶作为深入研究的参考蛋白质，我们采用了两种具有独特二级结构褶皱的理论蛋白质模型，以提高该方法的描述能力，并将实验数据的复杂性和可变性分解为蛋白质-磷烯相互作用的几个主要驱动因素。我们的研究结果表明，二维材料不会显著改变蛋白质结构，但观察到的构象变化受到二级折叠的影响。事实上，β结构主要通过未折叠区域发生相互作用，而α折叠则倾向于通过结构化的残基簇结合膦，从而导致更显著的结构和动态扰动。通过利用这一管道，我们获得了有关磷烯分子识别机制的宝贵见解，从而促进了基于磷烯的改良设备的开发。此外，我们的方法还具有进一步应用于生物医学的潜力，可用于表征其他二维（纳米）材料与生物实体之间的界面。

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