CO₂ Capture Using Nanomaterials and Low-Energy Requirements

Natural phenomena combined with intense human activities have resulted in a sudden increase in carbon dioxide (CO₂) emissions over the last century, and CO₂ is a major anthropogenic greenhouse gas. The most recent reveal that CO₂ concentration in the atmosphere rose from 378 parts per million (ppm), back in 2005, to 419 ppm in 2022. In order to mitigate CO₂ concentrations in the atmosphere, we propose to focus on different aspects of CO₂ capture and management, from the perspectives of materials science and computational chemistry. The main purpose of this research is to identify adequate materials and optimal processes to accomplish sustainable CO₂ capture and sequestration. In particular, we focus on materials chemistry in order to minimize the energy demands for CO₂ sorption and conversion/sequestration. Using computational techniques including, Density Functional Theory (DFT), as well as Molecular Dynamics (MD) Simulations, we study the electronic properties of the materials (Fermi Level, Density of States, and Charge Density Difference Analysis), as well as their ground states after adsorption and their capacity to capture CO₂. We also analyze the nature of the physical and chemical interactions of the different sorbent materials used. Then, we quantify the energetic requirements for the adsorption and desorption processes. To validate our models, we identify and design sorbents as well as experimental processes to replicate environmental conditions. The results indicate that the proposed sorbents can capture several thousands ppm of CO₂ in 24 hours under stationary diffusion conditions.