One-step approach to Quaternary (B, N, P, S)-Doped hierarchical porous carbon derived from Quercus Brantii for highly selective and efficient CO2 Capture: A combined experimental and extensive DFT study

• Quaternary-doped porous carbons were synthesized in one-step using Quercus Brantii . • Heteroatoms incorporated can be used as CO 2 -philic sites and pore-forming agent. • The high S BET of PAC (2227.4 m 2 g −1 ) leads to excellent CO 2 uptake (7.13 mmol g −1 ). • PAC exhibited excellent CO 2 adsorption capacity, cyclability, and selectivity. • Adsorption mechanism of CO 2 was clarified by experimental and DFT studies. Recently, the enhancement of atmospheric carbon dioxide (CO 2 ) concentration has a negative impact on the environment and human health. Adsorption is well recognized as a promising technology to control CO 2 emission in which the design of an optimum adsorbent is one of the most critical challenges. In this article, multi-heteroatoms doped porous carbons have been successfully derived from Quercus Brantii by one-step doping–activation to investigate the textural characteristics and heteroatoms doping effects on CO 2 capture application. Based on the physicochemical properties of the adsorbents, which were characterized using varied techniques (FE-SEM, EDS, HR-TEM, XRD, FT-IR, XPS, BET, and BJH), the introduction of heteroatoms provides more active sites in carbon networks and develops the porous architecture of each activated carbon, resulting in diverse CO 2 capture performances. The low content of phosphorus (P) incorporated in P-doped activated carbon (PAC) perfected the performance of CO 2 capture to reach a high uptake (7.13 mmol g −1 at 1 bar and 20 ℃) on a heterogeneous surface. Apart from the high equilibrium and dynamic CO 2 uptake, these Quercus Brantii -based carbonaceous adsorbents present superior CO 2 selectivity over N 2 , CH 4 , and H 2 , prominent cyclic regeneration capacity, high turnover frequency (TOF) and turnover number (TON) for commercial scale as well as fast kinetic adsorption. The density functional theory (DFT) method was performed to reveal the adsorption mechanisms as well as electronic properties of the systems.