The study reports the economic and sustainable syntheses of a lignin-based porous carbon (LPC) for CO capture application. The pH values of hydrothermal solution affected the polymerization and aromatization of spheroidization, with morphological changes from blocky to microsphere. In addition, the reliable mechanisms of CO adsorption were proposed by combining experiments with Gaussian16 simulations based on DFT. The electrostatic attraction of oxygen-containing functional groups and the diffusivity resistance of CO in the pores are the key factors for the CO adsorption. The carboxyl groups have the strongest electrostatic attraction to CO. LPC-pH 1 has the highest carboxyl group content, possessing a CO adsorption capacity of up to 5.10 mmol/g at 0℃, 1 bar. Furthermore, CO diffusion resistance became a main factor as the adsorption temperature increases. The innovative combination of quantum chemical calculations and microscopic properties provides a viable pathway for an insight into the future control of lignin-based carbon formation.
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| http://dx.doi.org/10.1016/j.biortech.2023.130171 | DOI Listing |
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