Nowadays, one of the most distinguished subjects is the incrementation of CO2 concentration that causes climate change. Based on the density functional theory analysis, structure, electronic, optical, and thermodynamic properties of four organic di-chalcogenide compounds such as C11H12NO3Se– SeC11H12NO3, C9H10NO2Te–TeC9H10NO2, C12H12NTe–TeC12H12N, and C12H12NSe–SeC12H12N, as candidates for carbon dioxide absorption, are investigated scientifically. The effect of different temperatures and various substitutions on the catalytic activity of the di-chalcogenide compounds in the capture and release of CO2 has been investigated. The absorption spectrum of the di-chalcogen compounds has been obtained via the Ultraviolet–Visible optical spectra analysis. By the quantum theory of atoms in molecules and natural bond orbital analysis, the interaction between chalcogenide compounds and CO2 has been evaluated. The positive effect of di-selenides compounds for capturing and releasing CO2 has been represented in our investigation. The catalytic cycle of CO2 capture and release is independent of the thermal effect. In contrast, the various substitutions of di-chalcogenide compounds directly influence the catalytic cycle of CO2 capture and release.

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