DFT study on capture using boron, nitrogen, and phosphorus-doped in the presence of an electric field

Burning fossil fuels emits a significant amount of $$ , causing climate change concerns. $$ Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as $$ adsorbents. Recent research focuses on modifying fullerenes using an electric field. In light of this, we carried out DFT studies on some B, N, and P doped $$ ( $$ , n = 0, 1, 2, and 3; X = B, N, and P) in the absence and presence of an electric field in the range of 0-0.02 a.u.. The cohesive energy was calculated to ensure their thermodynamic stability showing, that despite having lesser cohesive energies than $$ , 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 $$ angle, demonstrating the B and N-doped fullerenes had the stronger interaction with $$ , which by far exceeded $$ 's, improving its physisorption to physicochemical adsorption. Although the adsorption energy of P-doped fullerenes was not as satisfactory, in most cases, increasing the electric field led to enhancing $$ adsorption and incorporating chemical attributes to $$ -fullerene interaction. The HOMO-LUMO plots were obtained by which we discovered that unlike the P-doped $$ , the surprising activity of B and N-doped $$ s against $$ 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 $$ adsorption as well as strategies to enhance their efficiency and revealing adsorption nature over B, N, and P-doped fullerenes and in the end, hope to encourage more experimental research on these materials within growing electric field for $$ capture in the future.