The advancement and argumentation of efficient carbon capture and storage (CCS) technologies have increasingly become an attentive consideration and contemplation because of the rising carbon dioxide concentration as a principal greenhouse gas. In the present work, we have considered the catalytic ability of benzyl-diselenide and benzyl-ditelluride to reversibly CO2 v.s benzyl-disulfide based on the density functional theory which is implemented on the structure, electronic, optical, and thermodynamic properties. From the calculated results, the most significant thermoneutral pathway for CO2 capture and release has been seen in benzyl-ditelluride, while the least thermoneutral pathway for CO2 capture has been offered in the benzyl-disulfide compound. BnTe-TeBn has shown significant behavior as a catalyst in the cycle of capture and release of CO2. The energetic stability of BnXCO2 ???? compounds have been confirmed by binding energies analysis. The DOS and the electrostatic potential of CO2 adsorption for different BnX-CO2???? compounds have been calculated. The absorption range of the BnX-CO2???? compounds have been specified via the UltraViolet-Visible optical absorption spectra during their growth. The positive and significant effect of nonmetal (S, Se, Te) for capture and release of CO2 has been found for the first time. Finally, the BnTe-TeBn and BnSe-SeBn help in guiding experimentalists to improve catalyst materials for sensing the CO2.

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