Mechanism and Structure of Functional Materials by Solid-state NMR

通过固态核磁共振研究功能材料的机理和结构

• 批准号: EP/X041751/1
• 负责人: Michael Hope
• 金额: $ 182.92万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Fellowship
• 财政年份: 2024
• 资助国家: 英国
• 起止时间: 2024 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX041751%2F1
• 关键词: Mechanism; Structure; Functional; Materials; Solid

The transition to clean renewable energy requires cheaper and more efficient means of both harnessing and storing energy. This is limited by the functional properties of the materials used in devices such as solar cells and batteries. To design new materials with better performance, we must understand the structure of the material and how they work in a given application. In particular, the atomic-level structure and chemistry uniquely determine the material attributes and how well they perform.In this project, I will use solid-state nuclear magnetic resonance (NMR) spectroscopy to identify the mechanisms and structure of functional materials. NMR measures the magnetism of atomic nuclei, which is highly sensitive to the local arrangement of atoms, as well as to motion of the atoms over a wide range of timescales, from picoseconds to minutes. Correlation experiments further measure the interaction between the magnetic moments of different nuclei, enabling spatial proximities of different species to be determined. NMR is particularly well-suited to complex, multicomponent, and/or nanoscale materials, which are challenging to study with other techniques. I will focus on two important classes of materials, hybrid perovskites and MXenes. Hybrid perovskites offer the promise of next-generation solar cells with higher efficiency and lower production costs than current silicon-based photovoltaics. However, their commercialisation is held back by their propensity to degrade under environmental conditions, particularly exposure to light. I will study the effects of light illumination on the structure and dynamics of perovskite materials, to understand how they degrade and, therefore, how to protect against degradation. This will require new experiments to measure the NMR spectra of device-relevant thin-film samples on exposure to light. MXenes are a class of layered 2D materials, reminiscent of graphene, that can be used as batteries or gas sensors and separators. The surfaces of the MXene layers are covered in a disordered array of functional groups which are hard to characterise, but which critically determine the functional properties such as the battery capacity and charging rate, or the gas separation selectivity and sensing limits. To optimise the performance of MXenes in these applications, I will investigate how ions and gas molecules fit between the layers and how this is affected by the surface groups. Advanced NMR methodologies will be used to perform these experiments while charging/discharging the material in-situ, and with in-situ introduction of gas molecules. These ambitious experiments will reveal the structural factors that limit the performance of both sets of materials in real-world applications, thereby guiding the design of improved materials via new formulations, processing methods, and treatment strategies. Overall, this will push the materials towards commercialisation. Moreover, the methodological development and expertise can subsequently be applied to other novel materials with new functional challenges.

向清洁可再生能源的过渡需要更便宜、更有效的能源利用和储存手段。这受到太阳能电池和电池等设备所用材料的功能特性的限制。为了设计性能更好的新材料，我们必须了解材料的结构以及它们在特定应用中的工作方式。特别是，原子级结构和化学唯一地决定了材料的属性和它们的性能。在这个项目中，我将使用固态核磁共振(核磁共振)光谱来确定功能材料的机制和结构。核磁共振测量原子核的磁性，它对原子的局部排列以及原子在从皮秒到分钟的广泛时间尺度上的运动高度敏感。相关实验进一步测量了不同原子核的磁矩之间的相互作用，从而能够确定不同物种的空间接近程度。核磁共振特别适合于复杂的、多组分的和/或纳米级的材料，这些材料很难用其他技术进行研究。我将重点介绍两类重要的材料，杂化钙钛矿和MXenes。与目前的硅基光伏相比，混合型钙钛矿太阳能电池具有更高的效率和更低的生产成本，为下一代太阳能电池提供了希望。然而，它们的商业化受到了它们在环境条件下，特别是在光照下降解的倾向的阻碍。我将研究光照对钙钛矿材料的结构和动力学的影响，以了解它们是如何降解的，因此，如何防止降解。这将需要新的实验来测量与设备相关的薄膜样品在光照下的核磁共振光谱。MXenes是一种层状2D材料，让人想起石墨烯，可以用作电池或气体传感器和分离器。MXene层的表面覆盖着一系列无序的官能团，这些官能团很难表征，但这些官能团决定了电池容量和充电速度、气体分离选择性和传感极限等功能特性。为了优化MXenes在这些应用中的性能，我将研究离子和气体分子如何在层之间匹配，以及表面基团如何影响这一点。先进的核磁共振方法将被用来执行这些实验，同时原位充电/放电材料，并原位引入气体分子。这些雄心勃勃的实验将揭示在现实世界应用中限制这两种材料性能的结构因素，从而通过新的配方、加工方法和处理策略指导改进材料的设计。总体而言，这将推动材料走向商业化。此外，方法学的发展和专业知识随后可以应用于其他具有新功能挑战的新材料。