Sorption mechanism of organic dyes on a novel self-nitrogen-doped porous graphite biochar: Coupling DFT calculations with experiments

Long Cheng, Yuanhui Ji, Xiaomin Liu, Liwen Mu, Jiahua Zhu

Research output: Contribution to journalArticlepeer-review

69 Scopus citations

Abstract

A novel N-doped porous graphitized biochar (NPGBC) with a large specific surface area (950.52 m2/g), partly graphitized structure, and high nitrogen (N) doping (3.61%) was prepared by co-carbonization of alfalfa, ferric chloride (FeCl3), and potassium hydroxide (KOH). This biochar was used as an adsorbent with excellent methylene blue (MB) (326.90 mg/g) and methyl orange (MO) (906.52 mg/g) sorption capacities from wastewater. The sorption of MB and MO by NPGBC followed pseudo-second-order kinetics and Sips models. Density functional theory (DFT) calculations showed that the pyrrole N and pyridine N played decisive roles in the elimination of MO. When the content of pyridine N was more than 6.67%, or the content of pyrrole N was more than 3.00% in the calculation model, it was conducive to the sorption of MO. The interactions between NPGBC and organic dyes included π–π stacking and electrostatic and hydrogen-bonding interactions. The above results provide important reference values for the preparation and application of high-efficiency organic dye adsorbents.

Original languageEnglish
Article number116739
JournalChemical Engineering Science
Volume242
DOIs
StatePublished - 12 Oct 2021

Keywords

  • Biochar
  • Density functional theory
  • Interaction mechanism
  • Pyridine N
  • Pyrrole N

Fingerprint

Dive into the research topics of 'Sorption mechanism of organic dyes on a novel self-nitrogen-doped porous graphite biochar: Coupling DFT calculations with experiments'. Together they form a unique fingerprint.

Cite this