TY - JOUR
T1 - Sorption mechanism of organic dyes on a novel self-nitrogen-doped porous graphite biochar
T2 - Coupling DFT calculations with experiments
AU - Cheng, Long
AU - Ji, Yuanhui
AU - Liu, Xiaomin
AU - Mu, Liwen
AU - Zhu, Jiahua
N1 - Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/10/12
Y1 - 2021/10/12
N2 - 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.
AB - 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.
KW - Biochar
KW - Density functional theory
KW - Interaction mechanism
KW - Pyridine N
KW - Pyrrole N
UR - http://www.scopus.com/inward/record.url?scp=85105818191&partnerID=8YFLogxK
U2 - 10.1016/j.ces.2021.116739
DO - 10.1016/j.ces.2021.116739
M3 - 文章
AN - SCOPUS:85105818191
SN - 0009-2509
VL - 242
JO - Chemical Engineering Science
JF - Chemical Engineering Science
M1 - 116739
ER -