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

摘要

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.