Metal Organic Frameworks for Capture and Neutralisation of NOx and NH3: A Comprehensive EPR Study

金属有机框架（MOFs）是由金属离子和称为配体的有机实体制成的多孔晶体材料。有机配体的选择允许构建具有大孔的功能性3D结构，可用于捕获，储存和中和CO2，NO2，NO或NH3，为减少空气污染提供解决方案。此外，MOFs的金属位点可用于催化，以光化学或电化学方式将某些有毒物质转化为有用的化学产品，这也是本项目将探索的一种途径。该项目的目标是开发能够捕获、分离和中和目标空气污染物（如NO、NO2和NH3）的强大金属有机框架（MOFs），并使用先进的电子顺磁共振技术来了解在MOF催化剂上发生的气体吸收和催化反应所涉及的机制。具体目标可以概括如下：i）合成结合不同有机配体和不同金属离子（Ti、Fe、Cu、Zr、Pd）的稳健金属有机框架。ii）通过标准物理技术表征化合物（XRD，NMR，SQUID，XPS，iv）应用EPR技术探测材料稳定性与腐蚀性气体吸收的关系; v）通过先进的EPR技术探索气体吸附和相关催化反应的机理vi）模型用特定的软件记录EPR数据，以了解它们的性质，以及如何设计更好的用于清洁空气应用的MOF材料。从研究中产生的结构-功能机理信息将有助于设计改进的MOF结构，用于有效的气体吸附和绿色能源生产。学生将获得金属有机框架，EPR光谱，XRD，XPS，气体吸收和EPR监测的催化的合成技能，以及使用专业软件对EPR光谱进行建模。

Metal organic frameworks (MOFs) are porous crystalline materials made of metal ions and organic entities called ligands. Choice of organic ligands allows to build functional 3D structures with large pores that can be used to capture, store and neutralise CO2, NO2, NO or NH3, providing solutions for reducing air pollution. Moreover, metal sites of MOFs can be used in catalysis to convert, photo- or electro-chemically, certain toxic substances into useful chemical products, an avenue that will also be explored in this project. The aim of the project is to develop robust metal-organic frameworks (MOFs) that can capture, separate and neutralize targeted air pollutants such as NO, NO2 and NH3, and to use advanced electron paramagnetic resonance techniques to understand the mechanisms involved in gas absorption and catalytic reactions occurring over MOF catalysts.Specific objectives can be summarized as follows: i) Synthesize robust metal-organic frameworks that incorporate varying organic ligands and diverse metal ions (Ti, Fe, Cu, Zr, Pd). ii) Characterize the compounds by standard physical techniques (XRD, NMR, SQUID, XPS, SEM).iii) Study the gas absorption and electronic properties of the compounds to establish their ability as catalysts.iv) Apply EPR to probe material stability versus absorption of corrosive gases.v) Explore the mechanisms of gas adsorption and related catalytic reactions by advanced EPR techniquesvi) Model recorded EPR data with specific software to gain understanding of their properties and how we can design better MOF materials for clean-air applications.The structure-function mechanistic information generated from research will help to design improved MOF structures for efficient gas adsorption and green energy production. The student will gain skills in the synthesis of metal organic frameworks, EPR spectroscopy, XRD, XPS, gas absorption, and catalysis monitored by EPR, as well as modelling of EPR spectra using specialised software.