DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene

Mandeep,; Gulati, Archa; Kakkar, Rita

doi:10.1007/s11051-019-4730-z

Cited by 22 publications

(7 citation statements)

References 61 publications

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“…As mentioned above, the optical properties of the M 3+ -TBAPy indicate their abilities to oxidize GP due to their VB positions: Sc at 2.39, Al at 2.72, and Y at 2.50 eV (Supplementary Fig. 2 and Supplementary Table 2 ), all of which are more positive than the HOMO of GP (1.05 eV vs SHE) 90 . Only Fe-TBAPy, with VB at 1.04 eV, falls slightly less positive than the calculated HOMO of GP, implying that Fe-TBAPy may not be suitable for GP oxidation.…”

Section: Resultsmentioning

confidence: 75%

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Chiu,

Lessard,

Musa

et al. 2024

Nat Commun

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Here, four MOFs, namely Sc-TBAPy, Al-TBAPy, Y-TBAPy, and Fe-TBAPy (TBAPy: 1,3,6,8-tetrakis(p-benzoic acid)pyrene), were characterized and evaluated for their ability to remediate glyphosate (GP) from water. Among these materials, Sc-TBAPy demonstrates superior performance in both the adsorption and degradation of GP. Upon light irradiation for 5 min, Sc-TBAPy completely degrades 100% of GP in a 1.5 mM aqueous solution. Femtosecond transient absorption spectroscopy reveals that Sc-TBAPy exhibits enhanced charge transfer character compared to the other MOFs, as well as suppressed formation of emissive excimers that could impede photocatalysis. This finding was further supported by hydrogen evolution half-reaction (HER) experiments, which demonstrated Sc-TBAPy’s superior catalytic activity for water splitting. In addition to its faster adsorption and more efficient photodegradation of GP, Sc-TBAPy also followed a selective pathway towards the oxidation of GP, avoiding the formation of toxic aminomethylphosphonic acid observed with the other M3+-TBAPy MOFs. To investigate the selectivity observed with Sc-TBAPy, electron spin resonance, depleted oxygen conditions, and solvent exchange with D2O were employed to elucidate the role of different reactive oxygen species on GP photodegradation. The findings indicate that singlet oxygen (1O2) plays a critical role in the selective photodegradation pathway achieved by Sc-TBAPy.

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Section: Resultsmentioning

confidence: 75%

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Chiu,

Lessard,

Musa

et al. 2024

Nat Commun

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“…The molecular structure of glyphosate (GLY) has the typical zig–zag form; Table S1 contains their ground-state intramolecular distances and angles, which is in good agreement with experimental and theoretical values. 22 , 24 The P–C bond has the value 1.822 Å, while the reported experimental and theoretical values are 1.823 and 1.827 Å, respectively. The C–H bonds range from 1.096 to 1.109 Å, while the N–H bond has the value 1.017 Å.…”

Section: Resultsmentioning

confidence: 96%

Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO₂-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study

2022

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In this work, biogenic hydroxyapatite (BHap) obtained from cattle bone waste is proposed as an adsorbent of this dangerous pollutant. Density functional theory (DFT) and calorimetric studies were developed to study the interaction between BHap and glyphosate (GLY). A strong interaction was found in the experiments through the measurement of immersion enthalpy, confirmed by the exothermic chemisorption obtained with DFT calculations. These results suggest that hydroxyapatite is a promising adsorbent material for GLY adsorption in aqueous solutions. In addition, it was determined that the GLY–hydroxyapatite interaction is greater than the water–hydroxyapatite interaction, which favors the GLY adsorption into this material.

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“…The more positive VB for m CB-MOF-2 indicates a stronger GP oxidative ability than NU-1000 (Figure ). As the highest occupied molecular orbital (HOMO) of GP lies at −1.25 V versus the normal hydrogen electrode (NHE), m CB-MOF-2 has a stronger thermodynamic driving force for GP oxidative degradation compared to NU-1000.…”

Section: Resultsmentioning

confidence: 99%

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

et al. 2023

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The removal of organophosphorus (OP) herbicides from water has been studied using adsorptive removal, chemical oxidation, electrooxidation, enzymatic degradation, and photodegradation. The OP herbicide glyphosate (GP) is one of the most used herbicides worldwide, leading to excess GP in wastewater and soil. GP is commonly broken down in environmental conditions to compounds such as aminomethylphosphonic acid (AMPA) or sarcosine, with AMPA having a longer half-life and similar toxicity to GP. Metal−organic frameworks (MOFs) are excellent materials for purifying OP herbicides from water due to their ability to combine adsorption and photoactivity within one material. Herein, we report the use of a robust Zr-based MOF with a meta-carborane carboxylate ligand (mCB-MOF-2) to examine the adsorption and photodegradation of GP. The maximum adsorption capacity of mCB-MOF-2 for GP was determined to be 11.4 mmol/g. Non-covalent intermolecular forces between the carborane-based ligand and GP within the micropores of mCB-MOF-2 are thought to be responsible for strong binding affinity and capture of GP. After 24 h of irradiation with ultraviolet−visible (UV−vis) light, mCB-MOF-2 selectively converts 69% of GP to sarcosine and orthophosphate, following the C−P lyase enzymatic pathway and biomimetically photodegrading GP. Circumventing the production of AMPA is desirable, as it has a longer half-life and similar toxicity to GP. The exceptional adsorption capacity of GP by mCB-MOF-2 and its biomimetic photodegradation to non-toxic sarcosine make it a promising material for removing OP herbicides from water.

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DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene

Cited by 22 publications

References 61 publications

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO₂-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

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DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene

Cited by 22 publications

References 61 publications

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Elucidation of the role of metals in the adsorption and photodegradation of herbicides by metal-organic frameworks

Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO2-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

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Biogenic Hydroxyapatite Obtained from Bone Wastes Using CO₂-Assisted Pyrolysis and Its Interaction with Glyphosate: A Computational and Experimental Study