Magnetic Resonance Spectroscopy of Next Generation Materials

能源影响着21世纪生活的方方面面，从食品生产和运输到人工智能和医疗保健。在某种程度上，正是材料科学提供的多样性，导致了材料应用的高度多样化，从用于石化加工的多孔催化固体到半导体光伏太阳能电池。挑战在于理解控制材料功能的物理和化学性质是如何被原子的复杂排列（比人类头发小一百万倍）所控制的。从历史上看，研究人员一直依靠试错法；然而，迫切需要能够“成像”材料的微观结构，以了解结构紊乱、掺杂剂、等电子元素或结构域等因素。核磁共振（NMR）光谱是一种强大的分析光谱技术，使我们能够以非破坏性的方式解决这些复杂的原子级难题。我们的研究项目植根于使用固态核磁共振波谱和一种称为动态核极化（DNP）核磁共振的新型高极化技术来设计和理解与能源相关的候选材料。DNP提供了显著的NMR灵敏度增益。例如，一项为期365天的核磁共振实验可以在几个小时内完成，DNP增强率很容易达到30！我们寻求进一步开发固态和DNP核磁共振方法和应用的途径，以更好地了解材料在能量收集（太阳能电池），能源使用减少（led照明）和能量存储（电池）方面的应用。具体来说，我们的目标是金属卤化物钙钛矿和双钙钛矿，以及含硫族化合物的材料，这些材料由丰富、廉价和无毒的元素组成，它们表现出高度可定制的化学和光物理性质，这些性质是由离子取代的结构修饰驱动的。利用这些类型的材料追求新的技术进步需要对原子排列的深入了解，以及这些原子排列如何以及为什么会导致理想或不理想的材料特性。作为一个物理化学小组，我们提供必要的化学基础，以帮助材料科学和工程界弥合结构-性能差距，导致这些半导体和离子固体的进步。在全球范围内，可再生能源产业代表着经济和创造就业机会方面增长最快的能源市场。通过开发固态和DNP核磁共振光谱的开创性方法，我们的目标是为研究人员提供加速这些进步的工具，同时提供基础和创新化学原理的激励培训环境，并进一步提高加拿大在核磁共振光谱方面的国际声誉。

Energy impacts every aspect of life in the 21st-century, from food production and transportation to artificial intelligence and healthcare. In part, it is the diversity provided through materials science that gives rise to the highly diverse applications of materials, ranging from porous catalytic solids for petrochemical processing to semi-conducting photovoltaic solar cells. The challenge arises in understanding how the physical and chemical properties, governing the materials' function, are controlled by the complex arrangement of atoms (a million times smaller than a human hair). Historically, researchers have relied on trial-and-error approaches; however, the ability to "image" materials' microscopic structure in order to understand factors such as structural disorder, dopants, isoelectronic elements or domains, are urgently needed. Nuclear magnetic resonance (NMR) spectroscopy is a robust analytical spectroscopic technique equipping us with the ability to solve these complex atomic-level puzzles in a non-destructive manner. Our research program is rooted in designing and understanding energy-related material candidates using solid-state NMR spectroscopy and a new high polarization technique called dynamic nuclear polarization (DNP) NMR. DNP provides significant gains in NMR sensitivity. For example, a 365-day NMR experiment could be performed in a few hours with a readily achievable DNP enhancement of 30! We seek avenues to further develop solid-state and DNP NMR methods and applications to better understand materials with applications in energy harvesting (solar-cell), energy use reduction (LED-based lighting) and energy storage (batteries). Specifically, we target metal halide perovskite and double perovskite, and chalcogenide-containing materials comprised of high-abundant, inexpensive and non-toxic elements that exhibit highly tailorable chemical and photophysical properties that are driven by structural modifications through ion substitution. The pursuit of new technological advancements using these types of materials requires an intimate knowledge of the atomic arrangements as well as how and why these lead to desirable or undesirable material characteristics. As a physical chemistry group, we provide the chemical foundations essential to assist the materials science and engineering community to bridge the structure-property gap, leading to advances in these semi-conducting and ionic solids. Globally, the alternative renewable energy industry represents the fastest-growing energy market both economically and in job creation. By developing pioneering methods in solid-state and DNP NMR spectroscopy, we aim to equip researchers with the tools to accelerate these advances, while providing a stimulating training environment in both fundamental and innovative chemical principles and further growing Canada's international reputation in NMR spectroscopy.