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

摘要

We have performed quantum chemical computational studies to determine carbondioxide affinity to carbon compounds and minerals, which could be present inshales. These studies shed light on the microscopic mechanisms of the possiblecarbon oxide sequestration processes. Our studies reveal that the carbon oxidecan be adsorbed to various forms of carbon structures and also minerals such aspericlase or illite. We find out that the strongest affinity of carbon oxidetowards carbon structures occurs when the carbon structures exhibit $sp^3$bonds.