Burning fossil fuels emits a significant amount of \(\hbox {CO}_{2}\) , causing climate change concerns. \(\hbox {CO}_{2}\) Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as \(\hbox {CO}_{2}\) adsorbents. Recent research focuses on modifying fullerenes using an electric field. In light of this, we carried out DFT studies on some B, N, and P doped \(\hbox {C}_{20}\) ( \(C_{20-n}X_n\) , n = 0, 1, 2, and 3; X = B, N, and P) in the absence and presence of an electric field in the range of 0-0.02 a.u.. The cohesive energy was calculated to ensure their thermodynamic stability showing, that despite having lesser cohesive energies than \(\hbox {C}_{20}\) , they appear in a favorable range. Moreover, the charge distribution for all structures was depicted using the ESP map. Most importantly, we evaluated the adsorption energy, height, and \(\hbox {CO}_{2}\) angle, demonstrating the B and N-doped fullerenes had the stronger interaction with \(\hbox {CO}_{2}\) , which by far exceeded \(\hbox {C}_{20}\) ’s, improving its physisorption to physicochemical adsorption. Although the adsorption energy of P-doped fullerenes was not as satisfactory, in most cases, increasing the electric field led to enhancing \(\hbox {CO}_{2}\) adsorption and incorporating chemical attributes to \(\hbox {CO}_{2}\) -fullerene interaction. The HOMO–LUMO plots were obtained by which we discovered that unlike the P-doped \(\hbox {C}_{20}\) , the surprising activity of B and N-doped \(\hbox {C}_{20}\) s against \(\hbox {CO}_{2}\) originates from a high concentration of the HOMO-LUMO orbitals on B, N and neighboring atoms. In the present article, we attempt to introduce more effective fullerene-based materials for \(\hbox {CO}_{2}\) adsorption as well as strategies to enhance their efficiency and revealing adsorption nature over B, N, and P-doped fullerenes and in the end, hope to encourage more experimental research on these materials within growing electric field for \(\hbox {CO}_{2}\) capture in the future.
