STEM with Science and Technical Writing is taught by Dr. Crowthers, and is broken up into two main parts: STEM I and STEM II. In STEM I, students focus on an independent research project that we brainstorm, research, and ultimately present during a science fair in February. My project is detailed below...

A Novel Approach to the Capture of CO2 Directly from the Air Using Metal-Organic Frameworks

-Overview-

Metal-organic frameworks (MOFs), porous nanomaterials, have shown potential in the adsorption of CO2 directly from the atmosphere, making them potentially beneficial in slowing or reversing global warming. RASPA 2 was used to simulate and test CO2 uptake of MOFs that have displayed their selectivity for CO2 in order to gain a better understanding of how to optimize a MOF for the direct-air capture of carbon dioxide.

-Abstract-

CO2 levels in the atmosphere have been increasing drastically due to human activities, which is not good because of its contributions to global warming and the negative effects associated with rising temperatures. One emerging group of materials that could be used to address the abundance of carbon in the air consists of porous frameworks called metal-organic frameworks (MOFs). MOFs are cage-like structures formed by metal ions or clusters connected by organic ligand linkers to form what appears to the human eye like a powdery substance. Previous studies have shown that MOFs can selectively adsorb CO2 when presented with a mixture of gases released by power plants. This selectivity for CO2 can also be applied to the capture of CO2 directly from the air, which is known as direct air capture (DAC). Therefore, MOFs have the potential to aid in the development of a scalable DAC system. Using a combination of Monte Carlo simulations and Molecular Dynamics simulations, this project utilized the molecular simulation software RASPA 2 to simulate the synthesis, absorption of CO2, and regeneration of certain MOFs in order to determine an energy efficient MOF optimized for DAC while considering synthesis and regeneration efficiency. Three MOFs were tested--CALF-20, Cu-BTC, and MUF-16--chosen because their potential in CO2 capture has been demonstrated in previous studies.

-Graphical Abstract-

-Engineering Problem-

The abundance of greenhouse gases in the atmosphere, carbon dioxide in particular, has been causing a dramatic increase in global temperatures.

-Engineering Goal-

The goal of this project is to use simulations to design and optimize a cost-effective, energy efficient metal-organic framework that can selectively capture carbon dioxide directly from the air, in order to reduce the CO2 levels in the atmosphere.