DMREF: Accelerating the Discovery and Development of Nanoporous 2D Materials (N2DMs) and Membranes for Advanced Separations

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

Nanoporous oxides are three-dimensional crystalline materials that are frequently used in a variety of important chemical processes, such as adsorption, catalysis, ion exchange, and chemical separations. However, their chemical structure and the way in which they are processed often limit their chemical functionalities. This project will investigate a broad class of materials called nanoporous two-dimensional materials (N2DMs) in an effort to identify, synthesize, and characterize nanoporous oxides that have new chemical functionalities and can be fabricated as thin, two-dimensional sheet-like structures. Forming nanoporous oxides in thin layers overcomes limitations associated with slow diffusion of molecules through the material, provides a structure with high surface area, and is amenable to coating the material for use in membrane separations. The project will involve a combination of experiments to synthesize and characterize N2DMs, computer modeling of N2DMs to correlate their chemical structure with performance, and the development of new data analytics methodologies for N2DMs. The project team will use results of the project to develop a new course titled "Nanoporous Materials Design for Sustainability". The team will also engage local K-12 students and teachers in the research and curriculum development. Current N2DMs show promise as adsorbents, catalysts, and membranes. The vast range of possible new N2DM structures, and their complex dopant and cation distributions, represent new opportunities and challenges to discover and exploit their fundamental characteristics. This project involves synthesis and characterization of N2DMs, multiscale modeling of N2DMs, and development of new methodologies for N2DM analytics. The key elements of the work are: (1) generate a N2DM structure database, (2) develop hierarchical models and data-driven structure-property analytics of N2DMs for two selected applications, (3) predict in-silico N2DM synthesis-structure relations, (4) synthesis N2DMs and membranes and experimentally determine their structure-property relations, and (5) create a collaboration and informatics platform for N2DMs. The project will help acquaint students with the goals of the Materials Genome Initiative and train them in materials development and characterization.