Theory guided synthesis of MXenes with magnetic ordering

磁有序的 MXene 的理论指导合成

基本信息

项目摘要

MXenes represent a family of two-dimensional materials with the general chemical composition Mn+1XnTx (M = transition metal, X = C, N, C/N, Tx = functional groups, typically -F, -OH, -O) that can be chemically exfoliated from three-dimensional MAX phases (Mn+1AXn, A = group IIIA /IVA element) and whose properties can be tuned both by means of their composition and by surface functionalisation. This variability, together with their unique properties (metallic conductivity, hydrophilic, mechanical stability) has led to many potential applications within various technological fields (energy storage, (photo) catalysis, gas detection etc.). On the other hand, despite the many, in principle possible compositions and the large number of existing precursor MAX phases, only about 30 MXenes have been successfully synthesised so far. The goal of the here proposed project is the preparation of novel, ideally magnetic MXenes based on extensive theoretical calculations of the stability and exfoliability of respective precursor MAX phases. So far, only a limited number of two-dimensional materials with magnetic ordering exist, that are, however, highly interesting for potential spintronic applications and as quantum materials. Based on their chemical diversity (composition and surface functionalisation), the expected new materials promise to significantly extend this class of materials while adding beneficial properties (e.g. form stable colloidal solutions), particularly for their processing and applications. In order to explore the space of chemical compositions, that will allow for magnetic ordering, as fully as possible, we will combine experimental and theoretical methods. On the basis of high-throughput electronic-structure calculations and established thermodynamic models we will systematically investigate and predict the stability of MAX phases and their exfoliability into MXenes. Feedback from the experimental part of the project will be used to successively refine the thermodynamic models and improve predictions, if applicable. Promising precursor MAX phases will be synthesised by diverse solid-state and wet chemical methods, such as microwave heating and sol-gel chemistry. This will lead to ternary and quaternary MAX phases that will subsequently be treated with different etchants, and, if successful, exfoliated, into their two-dimensional analogs.
MXene代表具有一般化学组成Mn+1XnTx(M =过渡金属,X = C、N、C/N,Tx =官能团,通常为-F、-OH、-O)的二维材料族,其可以从三维MAX相(Mn+1AXn,A = IIIA /IVA族元素)化学剥离,并且其性质可以通过其组成和表面官能化来调节。这种可变性以及它们独特的性质(金属导电性、亲水性、机械稳定性)导致了在各种技术领域(能量存储、(光)催化、气体检测等)中的许多潜在应用。另一方面,尽管有许多原则上可能的组成和大量现有的前体MAX相,但迄今为止仅成功合成了约30种MXene。本文提出的项目的目标是基于对各自前体MAX相的稳定性和可剥离性的广泛理论计算来制备新型的理想磁性MXene。到目前为止,只有有限数量的二维材料存在磁有序,然而,这是非常有趣的潜在的自旋电子应用和量子材料。基于它们的化学多样性(组成和表面功能化),预期的新材料有望显着扩展这类材料,同时增加有益的特性(例如形成稳定的胶体溶液),特别是对于它们的加工和应用。为了探索空间的化学成分,这将允许磁有序,尽可能充分,我们将联合收割机结合实验和理论方法。在高通量电子结构计算和建立的热力学模型的基础上,我们将系统地研究和预测MAX相的稳定性及其剥离成MXene的能力。从该项目的实验部分的反馈将被用来不断完善热力学模型和改进预测,如果适用的话。有前途的前体MAX相将通过不同的固态和湿化学方法合成,如微波加热和溶胶-凝胶化学。这将导致三元和四元MAX相,其随后将用不同的蚀刻剂处理,并且如果成功,则剥离成其二维类似物。

项目成果

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Professorin Dr. Christina Birkel其他文献

Professorin Dr. Christina Birkel的其他文献

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{{ truncateString('Professorin Dr. Christina Birkel', 18)}}的其他基金

Extension of conventional solid state methods: Microwave synthesis of transition metal carbides
传统固态方法的延伸:过渡金属碳化物的微波合成
  • 批准号:
    282251678
  • 财政年份:
    2015
  • 资助金额:
    --
  • 项目类别:
    Research Grants

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