Omar K. Farha - US grants

****Technical Abstract***
This project seeks to exploit recent advances in synthesizing nanoporous materials via a building-block approach to conceive, synthesize, characterize, and test new heterogeneous catalysts that exhibit enzyme-like control in demanding chemical transformations. Catalytically active metal nanoparticles will be encapsulated within metal-organic framework (MOF) crystals. MOFs are nanoporous materials synthesized in a building-block approach from metal nodes and organic linkers. Enshrouding metal nanoparticles within MOFs prevents their agglomeration and allows control over reactant access to their surfaces. Molecular-level modeling will guide the selection and synthesis of appropriate metal surfaces and MOF channels for an important class of reactions. The objectives of this project are 1) to develop new ways of synthesizing heterogeneous catalyst materials with structural control ranging from the atomic level to the particle level and 2) to demonstrate how new levels of synthetic control, combined with predictive molecular-level modeling, can drastically decrease the development time of new catalytic materials. Through this combination of modeling and experiment, the project aims to develop a fundamental understanding of the role that the MOF layer plays in defining and modulating the catalytic behavior of nanoparticles. The result should be a class of catalysts that are both highly active and selective. The proposed research will serve as an excellent training platform for undergraduates, graduate students and a postdoctoral fellow in the critical frontier of structure-based catalyst design. Web-based education and outreach activities will reach a wider audience.

****Non-Technical Abstract****
Catalysis is the science and engineering of making chemical reactions go faster and more selectively toward the desired products. Catalysis is a fundamental technology for our country's manufacturing base, and recent advances in nanotechnology, computational power, and our theoretical understanding of catalytic reactions create tremendous opportunities to improve catalysis, producing both economic and environmental benefits. This project aims to design new catalysts for an important class of chemical reactions known as selective oxidation. Catalytically active metal nanoparticles will be encapsulated within metal-organic framework (MOF) crystals. Enshrouding metal nanoparticles within MOFs prevents their agglomeration and allows control over reactant access to their surfaces. However, there are an enormous number of metal nanoparticle and MOF types that could be chosen. Molecular-level modeling will, therefore, guide the selection and synthesis of appropriate metal surfaces and MOF channels so that the resulting materials have the desired properties. The objectives of this project are 1) to develop new ways of synthesizing heterogeneous catalyst materials with structural control ranging from the atomic level to the particle level and 2) to demonstrate how new levels of synthetic control, combined with predictive molecular-level modeling, can drastically decrease the development time of new catalytic materials.

Proposal Number: 1604890, PI: Hupp, J.
Title: SusChEM: Integrated Materials and Process Systems Development for Sustainable Carbon Capture

A vision receiving serious attention for slowing the increase of CO2 emissions in the atmosphere is to capture the CO2 at large point generation sources especially electric power plants and store it in stable geological formations. Before CO2 can be sequestered, it must be separated from the other species in the power plant's flue gas which contains primarily nitrogen and water vapor, with other trace gases. Economical carbon capture and sequestration (CCS) from power plant flue gas could thus be part of the mid-term solutions to mitigate climate change while renewable energy technologies continue to be installed in the nation's power grids. This project will develop new porous materials capable of removing CO2 from flue gas, as well as process-level technology using these materials, with the long-term goal of lowering the cost and energy requirements for carbon capture. The research will also be effectively integrated into education and outreach activities, including training of graduate students in a highly interdisciplinary environment to help them to develop a broad outlook and to develop good teamwork and communication skills; recruiting of undergraduate students to the research team and pairing them with graduate student mentors; developing outreach material on the research about sustainable carbon capture; and involving underrepresented minorities in STEM and women in the forefront research area of CCS.

The premise of this project is that game-changing improvements of adsorption separation processes for CCS will require simultaneous development of new materials and specially designed processes that take advantage of these new materials. The primary objective of the research is to investigate and to develop a novel and systematic framework of integrating the design of metal-organic framework (MOF) sorbent materials and the design of adsorption processes for carbon capture in a sustainable way. The project's fundamental research will design, synthesize, and characterize new MOF materials including novel zeolitic imidazolate frameworks (ZIFs) with high selectivity for CO2 over nitrogen and water vapor, together with suitably high absolute capacity for CO2. Overcoming the effects from competitive adsorption of water will be a primary focus. Using state-of-the-art process-level modeling, the project team will optimize adsorption processes around the new class of sorbents and explore the real efficiency limits of MOF-based adsorption processes that meet desired CCS technical and economic criteria. Adsorption processes are already used in large-scale applications, such as air separation, with high reliability. Discovery of new and efficient adsorbents for CO2 capture and new, optimal process configurations for these sorbents would be a step-out development in CCS.

Non-Technical Abstract

With over 2 million positive cases and 160 thousand deaths as of mid-April 2020, global society is currently suffering physically, socially, economically, and politically because of the ongoing pandemic outbreak - Coronavirus Disease 2019 (COVID-19). The main pathway that the virus is spreading is through respiratory droplets produced when people sneeze or cough, which can then infect people nearby. Thus, the United States? Centers for Disease Control and Prevention (CDC) has recommended covering one?s face to help slow down the spread of the virus. The traditional face masks, however, can only act as a physical barrier, which means that the virus will stay active on the mask and can still be transmitted if touched while removing/wearing the mask. Therefore, developing face masks to deactivate the viral threats can efficiently stop/slow the spread of the highly infectious virus, COVID-19. With funding from the Solid State and Materials Chemistry Program in the Division of Materials Research of the Mathematical and Physical Sciences Directorate, this Rapid Response Research (RAPID) grant supports research that focuses on developing antiviral masks by chemically modifying the textile surfaces to deactivate the viral threats; this in turn reduces the risk of spreading the virus and generates reusable masks. The research serves the national interest and NSF?s mission by developing advanced technologies from hypothesis-driven scientific research to protect our nation?s physical, social, economic, and political health and welfare.

Technical Abstract

This Rapid Response Research (RAPID) grant supports research that employs nanoporous materials to modify textile fibers and generate antiviral facial masks with funding from the Solid State and Materials Chemistry Program in the Division of Materials Research of the Mathematical and Physical Sciences Directorate. The support enables a materials science approach that mitigates the negative impacts of COVID-19 on public health. Masks that not only protect the wearer but also deactivate the virus significantly reduce the spread of infectious viral threats such as COVID-19 since an active virus residing on a mask still possesses a great threat to the wearer and their environment. This research project investigates means to cover the surfaces of textile fibers with antiviral agents that are active towards viral threats; in this way, the viruses can be deactivated by disintegration upon contact and/or post-treatment while filtered air is allowed to pass through the mask safely. Specifically, the researchers employ the integration of metal?organic framework based antiviral composites on textiles-based facial masks and later on N95 or similar masks. The protective nano layer added on the masks enables the disintegration of the viral threats, which allows the reuse of masks due to reduction of cross contamination during removal and/or wearing of the masks. This RAPID project offers a solution to the severely urgent challenge of the shortage of effective antiviral protective materials while advancing physical and materials science and educating the general public on the research-driven solutions to global challenges.

This grant is being awarded using funds made available by the Coronavirus Aid, Relief, and Economic Security (CARES) Act supplemental funds allocated to MPS.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

The concentration of carbon dioxide in the atmosphere has risen rapidly over the past century, creating significant concerns about global warming and ocean acidification. Carbon capture and sequestration is widely viewed as an essential tool, along with other technologies such as wind and solar energy, for keeping atmospheric CO2 levels from rising further. This project focuses on developing new materials for selective adsorption of CO2 versus N2. A primary emphasis will be the effect of water on CO2/N2 selectivity and CO2 capacity. The main goal of the proposed work is to develop integrated simulation, theoretical, and experimental methods for understanding the effect of water on CO2/N2 separations in nanoporous materials and to use these tools to speed up the discovery of new materials for CO2 capture. The development of new materials and technologies that enable cost-effective carbon capture at high-volume point sources is viewed by the International Energy Agency as an essential component of a many-pronged approach to combatting climate change. The project will contribute to the education of graduate and undergraduate students in a highly interdisciplinary project. Web and video-based education and outreach activities will reach a wider audience.

In line with the Materials Genome Initiative, this project will contribute to the development of new strategies for creating metal-organic framework (MOF) materials with programmable structure, by precisely combining pre-assembled building blocks. The project will focus on a few MOF platforms that can be systematically tuned by changing the organic linkers and introducing extra-framework anions, extra-framework cations, and restructured MOF nodes. These “platform” MOFs are chosen from families of MOFs known to exhibit excellent stability. Optimization of MOF synthesis will be accelerated by use of robotic synthesis tools coupled with machine learning algorithms. Molecular simulation will be used to test new proposed material variations and provide molecular-level insights into observed behavior. The simulation models will be validated against adsorption data collected in the project, including multicomponent adsorption measurements, which are extremely scarce in the literature. All simulated and experimental adsorption data will be placed in publicly accessible databases. For the most promising materials, single-crystal X-ray studies of molecular siting and arrangements in the pores will be performed using a new technique that does not require synchrotron access.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.