CO2 methanation using sugarcane bagasse biochar/nickel sustainable catalysts

Materials Today Sustainability, Journal Year: 2023, Volume and Issue: 25, P. 100627 - 100627

Published: Dec. 13, 2023

Language: Английский

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In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: March 22, 2025

The extensive use of pesticides has raised concerns about environmental contamination, which poses potential health risks to humans and aquatic life. Hence, the need for a healthy friendly ecosystem initiated this study, was modeled through profound density functional theory (DFT) at B3LYP-D3(BJ)/def2svp level gain insights into electronic characteristics germanium-doped graphitic carbon nitride (Ge@C3N4) engineered with nickel group transition metals (Ni, Pt, Pd) as sensors diazinon (DZN), an organophosphorus pesticide pollutant. To effectively sense diazinon, research employed variety methodologies, beginning analysis properties, intermolecular investigations, adsorption studies, sensor mechanisms. These detailed assessments revealed insightful results, clearly indicated by their narrow energy gap other properties. Noncovalent interactions characterized van der Waals forces were predominantly quantum atoms in molecules (QTAIM) noncovalent interaction (NCI) analyses. Furthermore, results measured strength between nanostructures, favorable negative energies − 1.613, 1.599 eV DZN_Ge@C3N4, DZN_Ni_Ge@C3N4, DZN_Pd_Ge@C3N4, respectively. simulated mechanism is sensed observed Fermi fraction electron transfer (∆N), well high dipole moment. This study also that codoping influenced behavior systems, revealing DZN_Ni_Ge@C3N4 best sensing system because its strongest (− 1.613 eV), highest moment (8.348 D), most 1.300 lowest work function (1.300 good ∆N 1.558) values. therefore, proposes these nanostructures further vitro studies seeking maintain ecosystems.

Language: Английский

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Recent insights into modified biochars: A half-decade study

Journal of Materials Science, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 30, 2024

Language: Английский

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Performance, progress, and mechanism of g-C3N4-based photocatalysts in the degradation of pesticides: A systematic review

Chemosphere, Journal Year: 2024, Volume and Issue: 368, P. 143667 - 143667

Published: Nov. 1, 2024

Language: Английский

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