Print Email Facebook Twitter DFT and experimental study of elemental mercury (Hg0) removal by 2D-g-C3N4 Title DFT and experimental study of elemental mercury (Hg0) removal by 2D-g-C3N4 Author Liu, G. (TU Delft Sanitary Engineering; Jiangnan University) Yan, Qun (Jiangnan University) Zhou, Yanan (Sichuan University) Zhang, X. (TU Delft Sanitary Engineering) Spanjers, H. (TU Delft Sanitary Engineering) Date 2021 Abstract 2D-g-C3N4 nanosheet was prepared and employed for the adsorption of elemental mercury (Hg0). The g-C3N4 was analyzed through X-ray diffraction (XRD), scanning electron microscope (SEM) and Fourier transform infrared spectroscopy (FT-IR) methods, and the results showed that the prepared sample was well-defined 2D-nanosheet. The 2D-g-C3N4 sorbent exhibited a high Hg0 removal efficiency (> 90%) at the condition of temperature 120 °C. To investigate the mechanism of Hg0 adsorption on the 2D-g-C3N4 surface, corresponding theoretical exploration based on the first principle prediction and X-ray photoelectron spectroscopy (XPS) test was implemented. The DFT calculation results showed that Hg0 was strongly bound to the B1 site of the g-C3N4 surface with an adsorption energy change of -162.2 kJ mol−1, the equilibrium distance of Hg-C was 3.473 Å, and electron transfer between Hg and C atoms was 0.02. The results of XPS showed the main species of mercury was HgO on the surface of 2D-g-C3N4 sample and the interaction between C3N4 surface and Hg0 was physisorption. This study provides a demonstration of proof-of-concept demonstration that g-C3N4 is a promising sorbent capable of capturing Hg0, and presents in-depth understanding of Hg0 adsorption mechanism on 2D-g-C3N4 sorbent. Subject AdsorptionCNDFTElemental mercury To reference this document use: http://resolver.tudelft.nl/uuid:cdf239b2-bda3-4626-b916-15e3fcd17fa1 DOI https://doi.org/10.1016/j.ceja.2021.100095 Source Chemical Engineering Journal Advances, 6 Part of collection Institutional Repository Document type journal article Rights © 2021 G. Liu, Qun Yan, Yanan Zhou, X. Zhang, H. Spanjers Files PDF 1_s2.0_S2666821121000119_main.pdf 2.61 MB Close viewer /islandora/object/uuid:cdf239b2-bda3-4626-b916-15e3fcd17fa1/datastream/OBJ/view