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.