CRC: Collaborative Research: Structure-Sorption Relationships In Disordered Iron-oxyhydroxides

克莱尔·格雷、约翰·帕里斯、布莱恩·菲利普斯、理查德·里德（石溪大学）；詹姆斯·库比基（宾夕法尼亚州立大学）；戴恩·摩根（威斯康星大学）；和丹尼尔·斯特朗金（天普大学）共同支持研究纳米结构的氧化铁。氧化铁代表了一大类材料，具有许多亚稳相和多晶型，从结晶和有序针铁矿到纳米铁水合物。这些在环境中无处不在的材料在天然物质的运输中起着关键作用。此外，它们现在被用于修复工作，以结合污染物和有毒物质，如镉、铅和砷酸盐。该合作团队将开发和应用新的实验和计算方法来确定这些材料的体积和表面结构，以解决(1)短期和中期体积和表面结构；(2)确定这些随湿度和pH值的变化情况；(3)建立材料结构与吸附性、反应性等特性之间的系统联系；(4)设计具有最佳吸附能力的材料。将使用一系列实验和计算技术，包括x射线衍射和对分布函数分析，新型核磁共振方法，EXAFS， TEM, ATR-IR， AFM，从头算电子结构计算和分子动力学模拟。许多x射线实验将在布鲁克海文国家实验室的国家同步加速器光源进行。该项目由化学合作研究计划（CRC）资助，提供化学、地球化学和材料科学方面的合作培训和研究机会。高中学生和大学生将通过实时视频会议，了解国家设施的环境化学和同步加速器方法。

Clare Grey, John Parise, Brian Phillips, Richard Reeder (Stony Brook University); James Kubicki (Pennsylvania State University); Dane Morgan (University of Wisconsin); and Daniel Strongin (Temple University) are jointly supported to study nanostructured iron oxyhydroxides. Iron oxyhydroxides represent a large class of materials with many, often metastable, phases and polymorphs ranging from crystalline and ordered goethite to nanoparticulate ferrihydrites. These environmentally ubiquitous materials play a key role in the transport of natural substances. Furthermore, they are now being used in remediation efforts to bind pollutants and toxicants such as cadmium, lead and arsenate. This collaborative team will develop and apply new experimental and computational methods for determining bulk and surface structures of these materials in order to solve (1) short- and intermediate-range bulk and surface structures; (2) determine how these change as a function of humidity and pH; (3) develop a systematic link between materials structure and properties such as sorption and reactivity; (4) design materials with optimal sorption capacities. A range of experimental and computational techniques will be used, including x-ray diffraction and pair distribution function analysis, novel NMR approaches, EXAFS, TEM, ATR-IR, AFM, ab-initio electronic structure calculations and molecular dynamics simulations. Many of the x-ray experiments will be conducted at the National Synchrotron Light Source at Brookhaven National Laboratory.This project is funded through the Collaborative Research in Chemistry Program (CRC) and provides collaborative training and research opportunities in chemistry, geochemistry and materials science. High school students and undergraduates will be introduced to environmental chemistry and synchrotron methods at national facilities via real-time video conferencing.