Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study

Salehpour, Mahboobeh; Saadati, Zohreh; Asadi, Lida

doi:10.1016/j.comptc.2021.113573

Cited by 7 publications

(2 citation statements)

References 53 publications

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“…Such effects on the electronic structure of carbon nanomaterials consequently enhance their adsorption properties for certain adsorbates. 45,46 Nonmetallic elements B and Si are known to be less electronegative than C and, therefore, are expected to act as active sites on the surface of carbon nanomaterials after doping. On the other hand, based on the weak metallic nature of B and Si, they are less likely to break the chemical bonds of the doped carbon nanomaterials.…”

Section: Introductionmentioning

confidence: 99%

“…Theoretical studies have confirmed that when elements with electronegativity less than that of C atoms are doped into carbon nanomaterials, the doping element can act as an active site in the carbon nanomaterial and as an electron donor during chemical reactions. Such effects on the electronic structure of carbon nanomaterials consequently enhance their adsorption properties for certain adsorbates 45,46 . Nonmetallic elements B and Si are known to be less electronegative than C and, therefore, are expected to act as active sites on the surface of carbon nanomaterials after doping.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of B‐ and Si‐doped carbons and their adsorption interactions with sulfur compounds

Guo,

Zhang,

Dong

et al. 2024

Carbon Energy

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Understanding the adsorption interactions between carbon materials and sulfur compounds has far‐reaching impacts, in addition to their well‐known important role in energy storage and conversion, such as lithium‐ion batteries. In this paper, properties of intrinsic B or Si single‐atom doped, and B–Si codoped graphene (GR) and graphdiyne (GDY) were investigated by using density functional theory‐based calculations, in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds. Results showed that both B or Si single‐atom doping and B–Si codoping could substantially enhance the electron transport properties of GR and GDY, improving their surface activity. Notably, B and Si atoms displayed synergistic effects for the codoped configurations, where B–Si codoped GR/GDY exhibited much better performance in the adsorption of sulfur‐containing chemicals than single‐atom doped systems. In addition, results demonstrated that, after B–Si codoping, the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR, indicating that B–Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%