The role of defects in graphene for removal of toxic compounds – Theoretical analysis
Апстракт
Understanding the adsorption of pesticides and toxic gases on graphene has high importance for their degradation and removal. In the present study, the adsorption of different models of organophosphate pesticides (OPH3, OPF3, SPH3 and SPF3) and inorganic molecules (H2O and NH3) on perfect and defected graphene was examined by using the DFT method. Inspected systems were pristine, single-vacancy (SV), Stone-Wales (SW) and epoxy graphene. Pristine graphene exhibits great adsorption affinity towards OPH3 molecule, while it shows insignificant adsorption towards other examined species. The introduction of defects influences the reactivity of these molecules on the graphene surface. Among them, SV graphene showed the highest adsorption affinity for H2O, NH3, OPH3 and OPF3, while SW graphene showed the most suitable adsorption properties towards SPH3 and SPF3 molecules. The interaction between molecules and graphene was mostly physisorption except in the case of epoxy graphene where degradat...ion of organophosphates occurred (Figure 1). This study suggests that graphene can be potentially used to remove environmental pollutants and pesticides' chemical degradation, while the surface chemistry of graphene should be carefully tailored for this application.
Извор:
19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts, 2021, 44-44Издавач:
- Belgrade : Institute of Technical Sciences of SASA
Напомена:
- Nineteenth Young Researchers' Conference Materials Science and Engineering, December 1-3, 2021, Belgrade, Serbia
Колекције
Институција/група
VinčaTY - CONF AU - Jelić, Marko AU - Jovanović, Aleksandar AU - Pašti, Igor PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/12432 AB - Understanding the adsorption of pesticides and toxic gases on graphene has high importance for their degradation and removal. In the present study, the adsorption of different models of organophosphate pesticides (OPH3, OPF3, SPH3 and SPF3) and inorganic molecules (H2O and NH3) on perfect and defected graphene was examined by using the DFT method. Inspected systems were pristine, single-vacancy (SV), Stone-Wales (SW) and epoxy graphene. Pristine graphene exhibits great adsorption affinity towards OPH3 molecule, while it shows insignificant adsorption towards other examined species. The introduction of defects influences the reactivity of these molecules on the graphene surface. Among them, SV graphene showed the highest adsorption affinity for H2O, NH3, OPH3 and OPF3, while SW graphene showed the most suitable adsorption properties towards SPH3 and SPF3 molecules. The interaction between molecules and graphene was mostly physisorption except in the case of epoxy graphene where degradation of organophosphates occurred (Figure 1). This study suggests that graphene can be potentially used to remove environmental pollutants and pesticides' chemical degradation, while the surface chemistry of graphene should be carefully tailored for this application. PB - Belgrade : Institute of Technical Sciences of SASA C3 - 19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts T1 - The role of defects in graphene for removal of toxic compounds – Theoretical analysis SP - 44 EP - 44 UR - https://hdl.handle.net/21.15107/rcub_vinar_12432 ER -
@conference{ author = "Jelić, Marko and Jovanović, Aleksandar and Pašti, Igor", year = "2021", abstract = "Understanding the adsorption of pesticides and toxic gases on graphene has high importance for their degradation and removal. In the present study, the adsorption of different models of organophosphate pesticides (OPH3, OPF3, SPH3 and SPF3) and inorganic molecules (H2O and NH3) on perfect and defected graphene was examined by using the DFT method. Inspected systems were pristine, single-vacancy (SV), Stone-Wales (SW) and epoxy graphene. Pristine graphene exhibits great adsorption affinity towards OPH3 molecule, while it shows insignificant adsorption towards other examined species. The introduction of defects influences the reactivity of these molecules on the graphene surface. Among them, SV graphene showed the highest adsorption affinity for H2O, NH3, OPH3 and OPF3, while SW graphene showed the most suitable adsorption properties towards SPH3 and SPF3 molecules. The interaction between molecules and graphene was mostly physisorption except in the case of epoxy graphene where degradation of organophosphates occurred (Figure 1). This study suggests that graphene can be potentially used to remove environmental pollutants and pesticides' chemical degradation, while the surface chemistry of graphene should be carefully tailored for this application.", publisher = "Belgrade : Institute of Technical Sciences of SASA", journal = "19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts", title = "The role of defects in graphene for removal of toxic compounds – Theoretical analysis", pages = "44-44", url = "https://hdl.handle.net/21.15107/rcub_vinar_12432" }
Jelić, M., Jovanović, A.,& Pašti, I.. (2021). The role of defects in graphene for removal of toxic compounds – Theoretical analysis. in 19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts Belgrade : Institute of Technical Sciences of SASA., 44-44. https://hdl.handle.net/21.15107/rcub_vinar_12432
Jelić M, Jovanović A, Pašti I. The role of defects in graphene for removal of toxic compounds – Theoretical analysis. in 19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts. 2021;:44-44. https://hdl.handle.net/21.15107/rcub_vinar_12432 .
Jelić, Marko, Jovanović, Aleksandar, Pašti, Igor, "The role of defects in graphene for removal of toxic compounds – Theoretical analysis" in 19th Young Researchers’ Conference - Materials Science and Engineering : Program and the Book of Abstracts (2021):44-44, https://hdl.handle.net/21.15107/rcub_vinar_12432 .