Theoretical insights into the possibility of removing CH3Hg+ using different adsorptive matrices: g-C3N4, cellulose xanthate, and vanillin-derived modified monomer

Bihain, Murielly Fernanda Ribeiro; Gomes, Ellane Jacqueline Coelho Moreira; Macedo, Vinicius Souza; Cavallini, Grasiele Soares; Pereira, Douglas Henrique

doi:10.1016/j.molliq.2022.119691

Cited by 2 publications

(1 citation statement)

References 68 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Molecular electrostatic potential (MEP) surfaces for CN and HoCN are given in Fig. 1 b and d, where the red, blue, and green regions on the MEP surface represent the negative, positive, and neutral electrostatic potential (ESP) regions, respectively (Bihain et al 2022 ; Kuila et al 2020 ; Sarkar et al 2020 ). The CN molecule has an area at the center vacancy that attracts electrophiles more easily.…”

Section: Resultsmentioning

confidence: 99%

Enhancing visible light photocatalytic activity of holmium doped g-C3N4 and DFT theoretical insights

Yavuz,

Aydin,

Disli

et al. 2024

Environ Sci Pollut Res

View full text Add to dashboard Cite

In the search of novel photocatalysts to increase the effect of visible light in photocatalysis, g-C3N4 (CN) has become a shining star. Rare earth metals have been used as dopant material to reinforce the photocatalytic activity of CN due to their unique electron configuration recently. In this present study, the pure and different amounts of Ho-doped g-C3N4 (HoCN) photocatalysts were successfully synthesized using urea as a precursor by the one-pot method. Morphological, structural, optical, and vibrational properties of the synthesized photocatalysts were characterized by SEM, EDX, XRD, TGA, XPS, FTIR, PL, TRPL, Raman, DRS, and BET analyses. In addition, theoretical calculations using density functional theory (DFT) were meticulously carried out to delve the changes in the structural and electronic structure of CN with holmium doping. According to calculations, the chemical potential, electrophilicity, and chemical softness are higher for HoCN, while HOMO–LUMO gap, dipole moment, and the chemical hardness are lower for the pure one. Thus, holmium doping becomes desirable with low chemical hardness which indicates more effectivity and smaller HOMO–LUMO gap designate high chemical reactivity. To determine the photocatalytic efficiency of the pure and doped CN photocatalysts, the degradation of methylene blue (MB) was monitored under visible light. The results indicate that holmium doping has improved the photocatalytic activities of CN samples. Most strikingly, this improvement is noticeable for the 0.2 mmol doped CN sample that showed two times better photocatalytic activity than the pure one.

show abstract

Section: Resultsmentioning

confidence: 99%