FURI | Spring 2020

Utilizing Density Functional Theory to Compute the Efficacy of a Practical Material for Industrial Direct Air Capture via a Copper Metal Organic Framework

In this study, a possible answer to the growing problem of climate change is given via density functional theory calculations on a copper-based metal organic framework, more specifically on a copper MOF structure that is tailored to adsorb CO₂ efficiently for use in direct air capture applications. This is done by optimizing the organic ligand that will be attached to the copper core structure which will then be tested with the DFT systems of NMPN and NODE. A high capacity for CO₂ adsorption and constant adsorption enthalpy throughout the process is to be observed.