CO2-activation and enhanced capture by C6Li6: A density functional approach |
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Authors: | Ambrish Kumar Srivastava |
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Institution: | Department of Physics, DDU Gorakhpur University, Gorakhpur, Uttar Pradesh, India |
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Abstract: | In this study, we propose a simple and yet effective approach for capture and storage of CO2 by C6Li6. C6Li6 possesses a planar star-like structure, whose ionization energy is lower than that of Li atom and hence, it behaves as a superalkali. We have systematically studied the interaction of successive CO2 molecules with C6Li6 using long-range dispersion corrected density functional ωB97xD/6-311 + G(d) calculations. We notice that these interactions lead to stable C6Li6-nCO2 complexes (n = 1-6) in which the structure of CO2 moieties is bent appreciably (122-125°) due to electron transfer from C6Li6, whose planarity is distorted only slightly (≤7°). This clearly suggests that the CO2 molecules can successfully be activated and captured by C6Li6. It has been also noticed that the bond-length of CO2 in C6Li6-nCO2 complexes increases monotonically whereas adsorption energy decreases, ranging 3.18-2.79 eV per CO2 with the increase in n. These findings establish the potential of C6Li6 for capture and storage of CO2 molecules. |
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Keywords: | C6Li6 CO2-reduction CO2-storage density functional calculations electronic properties |
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