Phenol is one of the important ingredients of pyrolysis oil, contributing to the high biotoxicity of pyrolysis oil. To promote the degradation and conversion of phenol during anaerobic digestion, cheap hydro-chars with high phenol adsorption capacity were produced. The phenol adsorption capabilities of the plain hydro-char, plasma modified hydro-char at 25 °C (HC-NH3-P-25) and 500 °C (HC-NH3-P-500) were evaluated, and their adsorption kinetics and thermodynamics were explored. Experimental results indicate that the phenol adsorption capability of HC-NH3-P-500 was the highest. The phenol adsorption kinetics of all samples followed the pseudo-second-order equation and interparticle diffusion model, indicating that the adsorption rate of phenol was controlled by interparticle diffusion and chemistry adsorption simultaneously. By DFT calculations, π-π stacking and hydrogen bond are the main interactions for phenol adsorption. It was observed that an enriched graphite N content decreased the average vertical distance between hydro-chars and phenol in π-π stacking complex, from 3.5120 to 3.4532 Å, causing an increase in the negative adsorption energy between phenol and hydro-char from 13.9330 to 23.4181 kJ/mol. For hydrogen bond complex, the average vertical distance decreased from 3.4885 to 3.3386 Å due to the increase in graphite N content; causing the corresponding negative adsorption energy increased from 19.0233 to 19.9517 kJ/mol. Additionally, the presence of graphite N in the hydro-char created a positive diffusion region and enhanced the electron density between hydro-char and phenol. Analyses suggest that enriched graphite N contributed to the adsorption complex stability, resulting in an improved phenol adsorption capacity.
Keywords: Adsorption; Density functional theory (DFT); Hydro-char; Phenol; Plasma modification.
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.