Hydrothermal pretreatment of lignin-derived activated carbon for enhanced competitive adsorption of benzene and NO: Mechanistic insights from DFT simulations

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-02-16 DOI:10.1016/j.molstruc.2025.141770

Hongliang Sheng , Shuainan Wang , Tao He , Xiaoben Zhao , Jinfeng Zhang , Song He , Yajun Huang

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Abstract

In this study, mesoporous activated carbon with high specific surface area was synthesized using lignin as the carbon source through hydrothermal pretreatment and alkali activation. The prepared activated carbon HL-4–200–800 exhibited a specific surface area as high as 3057 m²/g and a pore volume of 2.80 cm³/g. The excellent physicochemical properties were confirmed by comprehensive characterization methods including nitrogen adsorption/desorption isotherms, elemental analysis (EA), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectroscopy (FTIR). Moreover, the prepared samples demonstrated outstanding adsorption performance, with a saturated adsorption capacity of 2030.13 mg/g for gaseous benzene and 140.41 mg/g for NO at 298 K. Further analysis through isotherm fitting, adsorption kinetics modeling, and ideal adsorbed solution theory (IAST) indicated that the material showed significantly better adsorption selectivity for benzene than for NO. Density functional theory (DFT) simulations revealed the competitive adsorption mechanism between benzene and NO, highlighting the crucial role of surface functional groups in enhancing adsorption efficiency.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.