文献类型：期刊文献

英文题名：The microscopic insights into the adsorption of Cu2+, Pb2+ and Zn2+ onto g-C3N4 surfaces by a combined spectroscopic characterization and DFT theoretical calculations

作者：Dong, Lijia[1];Liao, Qing[2];Wu, Chunlei[2];Du, Kui[2];Sheng, Guodong[2]

机构：[1]Shaoxing Univ, Sch Life Sci, Sch Civil Engn, Shaoxing 312000, Zhejiang, Peoples R China;[2]Shaoxing Univ, Coll Chem & Chem Engn, Shaoxing 312000, Zhejiang, Peoples R China

年份：2021

卷号：9

期号：4

外文期刊名：JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING

收录：SCI-EXPANDED(收录号：WOS:000670363100006)、、WOS

基金：This work was financially supported by the National Natural Science Foundation of China (31700476) and Zhejiang Natural Science Foundation (Y20C030012) . We also sincerely thank the young and middleaged academic cadres from Shaoxing university. Prof. S. Zhou from Zhejiang university was great appreciated for the DFT calculations.

语种：英文

外文关键词：G-C3N4; Heavy metals; Adsorption; Characterization; DFT calculation

外文摘要：The graphitic phase carbon nitride (g-C3N4) is increasingly employed to remove heavy metals from wastewater, but the intrinsic imobilization mechanism still needs to be explored. Herein, the g-C3N4 before and after adsorption for Cu2+, Pb2+ and Zn2+ was firstly characterized using high resolution transmission electron microscope, energy dispersive X-ray, fourier transform infrared, and X-ray diffraction. Then two types of C3N4 structures were calculated, i.e. the triazine (C(3)N(4)a) and tri-s-triazine units (C(3)N(4)b) using the DFT theoretical calculation. The results indicated that the g-C3N4 materials possessed a well-developed 2D lamellar sturcture, basic tris-triazine units, and abundent C-N, (CN)-N-=, -NH-, and -NH2 groups. After successfully adsorption for Cu2+, Pb2+ and Zn2+, the surface functional groups, typical tris-triazine units, and the amino functions of g-C3N4 were still well retained. The Cu2+, Pb2+ and Zn2+ ions combined with C(3)N(4)a and C(3)N(4)b, trapped in the hole surrounded by triazine molecules, and produced both three-cordinated [C(3)N(4)a-Cu/Pb/Zn](2+) and six-coordination [C(3)N(4)b-Cu/Pb/Zn](2+) structures. Interestingly, the heavy metals could be trapped within the C(3)N(4)b plane but be fixed above the C(3)N(4)a plane, and a higher sorpiton energy and coordination number were found for the structure of [C(3)N(4)b-Cu/Pb/Zn](2+) compared to [C(3)N(4)a-Cu/Pb/Zn](2+). In total, this study provides a new insight into the adsorption mechanism of g-C3N4 for heavy metal ions in water.