Collaborative Research: Removal of Toxic Gases by Intercalation and Reactive Adsorption

美国国家科学基金会化学与生物分离项目授予的这一奖项，分别支持纽约市立大学Teresa J. Bandosz教授和北卡罗莱纳州立大学Keith E. Gubbins教授研究和设计用于去除有毒气体的新型活性吸附剂。对环境和恐怖袭击日益增长的担忧促使人们寻找有效的吸附剂来去除小分子有毒气体，如氨、硫化氢、二氧化硫和一氧化碳。这些通常要在有水分的环境条件下去除，物理吸附力较弱。在这里提出的研究计划中，我们将使用实验和理论相结合的方法来探索使用反应吸附去除有毒气体，通过设计具有功能表面基团的氧化石墨材料来去除这些气体。实验工作将在纽约市立大学进行，理论课程将在北卡罗来纳州立大学进行。我们试图在原子和电子水平上确定小分子有毒气体在这些材料上的反应性吸附/插层的基本机制。将合成和改性石墨氧化物，以获得合适的微孔隙和反应/催化表面性能。基础理论研究将指导具有合适孔隙结构和表面功能的材料的合成。反过来，实验结果将为理论研究提出新的探索方向。研究将在无水和有水的情况下进行，从而模仿工业中的实际情况。这将是第一次对这些系统进行协调一致的实验和理论研究。这项研究有望导致功能化吸附剂的改进，这可能会在涉及活性分子分离的其他科学挑战中找到应用。除了开发实验和理论算法来设计有效的吸附剂外，研究结果还可能在空气净化、能源储存和燃料电池技术中得到广泛应用。所开发的材料也可以用作气体传感器。由于嵌入石墨层间空间的这种小分子的存在而引起的电导率变化可用于检测低浓度的有毒气体。两个研究生（一个在CCNY，一个在NCSU）和一个本科生（CCNY）将参与这个项目。由于CCNY是一个为少数群体服务的机构，因此很有可能会有来自代表性不足群体的学生参与研究，这将对少数群体的环境意识发展产生积极的影响。其他重要的教育方面是由参与研究的本科生（独立研究本科项目）开发新的环境化学实验，以及为功能化材料的表面表征和纳米结构材料中的扩散反应开发新的理论方法。

CBET-0754979GubbinsThis NSF award by the Chemical and Biological Separations program supports work by Professors Teresa J. Bandosz and Keith E. Gubbins at CUNY City College and North Carolina State University, respectively, to investigate and design novel reactive adsorbents for the removal of toxic gases. Growing concerns about the environment and terrorist attacks prompt a search for effective adsorbents for removal of small molecule toxic gases, such as ammonia, hydrogen sulfide, sulfur dioxide, and carbon monoxide. These are usually to be removed under ambient conditions in the presence of moisture, conditions where physical adsorption forces are weak. In the research program proposed here we will use a combined experimental and theoretical approach to explore toxic gas removal using reactive adsorption, by designing graphite oxide materials with functional surface groups that are optimal for removal of these gases. The experimental work will be carried out at CUNY City College, and the theoretical program at North Carolina State University. We seek to determine the fundamental mechanism, at the atomic and electronic levels, of reactive adsorption/intercalation of small molecule toxic gases on these materials. The graphite oxides will be synthesized and modified to achieve suitable microporosity and reactive/catalytic surface properties. The fundamental theoretical studies will guide the synthesis of materials with appropriate pore structures and surface functionalilties. In return, the experimental findings will suggest new directions of enquiry for the theoretical studies. Studies will be made both in the absence and presence of water, thus mimicking practical conditions in industry.This will be the first concerted combined experimental and theoretical investigation of these systems. The research is expected to lead to improved functionalized adsorbents, which may find application in other scientific challenges where the separation of reactive molecules is involved. In addition to developing experimental and theoretical algorithms to design effective adsorbents, the results may find wide applications in air cleaning, energy storage, and fuel cell technology. The materials developed may also find application as gas sensors. Changes in electrical conductivity due to the presence of such small molecules intercalated within the graphite interlayer space can be used to detect toxic gases at low concentrations.Two graduate students (one at CCNY and one at NCSU) and one undergraduate student (CCNY) will work on the project. Since CCNY is a minority serving institution there is a high probability that students from underrepresented groups will be involved in the research, which will have a positive effect on development of environmental awareness in the minority group. Other important educational aspects are the development of new environmental chemistry experiments by the undergraduate student involved in the research (independent research undergraduate project), and the development of new theoretical methods for the surface characterization of functionalized materials and for reaction with diffusion in nano-structured materials.