DFT study on ${\text{CO}}_2$ capture using boron, nitrogen, and phosphorus-doped ${\text{C}}_{20}$ in the presence of an electric field

Burning fossil fuels emits a significant amount of ${\text{CO}}_2$ , causing climate change concerns. ${\text{CO}}_2$ Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as ${\text{CO}}_2$ 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 ${\text{C}}_{20}$ ( $C_{20-n}{X}_n$ , 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 ${\text{C}}_{20}$ , 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 ${\text{CO}}_2$ angle, demonstrating the B and N-doped fullerenes had the stronger interaction with ${\text{CO}}_2$ , which by far exceeded ${\text{C}}_{20}$ '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 ${\text{CO}}_2$ adsorption and incorporating chemical attributes to ${\text{CO}}_2$ -fullerene interaction. The HOMO-LUMO plots were obtained by which we discovered that unlike the P-doped ${\text{C}}_{20}$ , the surprising activity of B and N-doped ${\text{C}}_{20}$ s against ${\text{CO}}_2$ 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 ${\text{CO}}_2$ 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 ${\text{CO}}_2$ capture in the future.