# Ab initio studies of carbon dioxide affinity to carbon compounds and minerals

## TL;DR

This study uses quantum chemical calculations to explore how carbon dioxide interacts with carbon-based materials and minerals, providing insights into potential sequestration mechanisms in geological formations.

## Contribution

It offers new computational insights into the microscopic interactions of CO2 with various carbon structures and minerals, highlighting the role of $sp^3$ bonds in affinity.

## Key findings

- CO2 can adsorb onto carbon structures and minerals like periclase and illite.
- The strongest affinity occurs with carbon structures featuring $sp^3$ bonds.
- The study elucidates microscopic mechanisms of carbon oxide sequestration.

## Abstract

We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon oxide sequestration processes. Our studies reveal that the carbon oxide can be adsorbed to various forms of carbon structures and also minerals such as periclase or illite. We find out that the strongest affinity of carbon oxide towards carbon structures occurs when the carbon structures exhibit $sp^3$ bonds.