Adsorption of gas molecules on graphene nanoflakes and its implication as a gas nanosensor by DFT investigations

Mohammed, Mohammed H.; Ajeel, Fouad N.; Khudhair, Alaa M.

doi:10.1016/j.cjph.2017.05.013

Cited by 35 publications

(5 citation statements)

References 15 publications

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“…Carbon nanoparticles are black spherical particles with an average particle size of 50-100 nm and specific surface area of approximately 15-25 m 2 /g, are available in passivated, high purity, coated or dispersed forms; while, nanofluids are generally defined as suspended nanoparticles in solution either using surfactant or surface charge technology [1][2][3]. Carbon-based materials play a vital role in energy storage technology by providing high power and cycling performances and they are of interest because of their properties like high specific surface area [4,5].…”

Section: Introductionmentioning

confidence: 99%

Hydrothermal synthesis of spherical carbon nanoparticles (CNPs) for supercapacitor electrodes uses

Sedira

Mendaci

2019

Mater Renew Sustain Energy

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In this paper, hydrothermal method was used to provide stable colloidal suspension of spherical carbon nanoparticles (CNPs) with good uniformity of size and shape. XRD analyses showed the formation of crystalline structure of carbon material. CNPs Raman spectrum indicates the high quality with a low content of structural defects and high graphitic degree. The formation of CNPs is confirmed by an absorption peak at 264 nm. XPS technique showed well a significant decrease of oxygen-containing functional groups, indicating a low degree of graphite oxidation. The active surface area of CNPs was measured by BET technique. TEM images show that CNPs are nearly spherical in shape and the diameters varying between 50 and 120 nm. The CV behaviors showed that CNPs exhibit the higher specific capacitance values, and is greatly improved over that of previously reported carbon nanomaterials.

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Section: Introductionmentioning

confidence: 99%

Hydrothermal synthesis of spherical carbon nanoparticles (CNPs) for supercapacitor electrodes uses

Sedira

Mendaci

2019

Mater Renew Sustain Energy

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“…The samples without nanobandage, on the other hand, had a smaller amount of nitrogen, around or under 1 atomic %, which only slightly changed with increasing dosage. The source of the small amount of nitrogen in samples without nanobandage is speculated to be induced by the nitrogen gas used in RTA, [ 80,81 ] and is deemed not to be the major contributing source of the doped nitrogen due to the difference in amounts between samples with and without nanobandage. Clearly, the nanobandage process successfully dopes nitrogen into graphene more in SEM defective samples, and higher doping is achieved in more defective samples that underwent a higher e‐beam dosage.…”

Section: Resultsmentioning

confidence: 99%

Defect Healing in Graphene via Rapid Thermal Annealing with Polymeric “Nanobandage”

Senger

Fan

Pagaduan

et al. 2022

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Overcoming throughput challenges in current graphene defect healing processes, such as conventional thermal annealing, is crucial for realizing post‐silicon device fabrication. Herein, a new time‐ and energy‐efficient method for defect healing in graphene is reported, utilizing polymer‐assisted rapid thermal annealing (RTA). In this method, a nitrogen‐rich, polymeric “nanobandage” is coated directly onto graphene and processed via RTA at 800 °C for 15 s. During this process, the polymer matrix is cleanly degraded, while nitrogen released from the nanobandage can diffuse into graphene, forming nitrogen‐doped healed graphene. To study the influence of pre‐existing defects on graphene healing, lattice defects are purposefully introduced via electron beam irradiation and investigated by Raman microscopy. X‐ray photoelectron spectroscopy reveals successful healing of graphene, observing a maximum doping level of 3 atomic nitrogen % in nanobandage‐treated samples from a baseline of 0–1 atomic % in non‐nanobandage treated samples. Electrical transport measurements further indicate that the nanobandage treatment recovers the conductivity of scanning electron microscope‐treated defective graphene at ≈85%. The reported polymer‐assisted RTA defect healing method shows promise for healing other 2D materials with other dopants by simply changing the chemistry of the polymeric nanobandage.

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“…CQDs were initially designed with the aid of Gabedit computational package being preoptimized in a Hartree–Fock (HF) approach with the PM6 semiempirical approximation as implemented in the MOPAC2016 computational package. , The structures were then fully optimized in the framework of the density functional theory (DFT) by using the B3LYP hybrid exchange–correlation functional − and the 6-31G(d) polarized basis set with the aid of Gaussian 09 computational package . Similar approaches have shown a reasonable performance in the study of CQDs. ,, Chemically modified structures were designed from the optimized pristine CQD and then fully optimized in a DFT/B3LYP/6-31G(d) approach also using Gaussian 09 package…”

Section: Methodsmentioning

confidence: 99%

“…48 Similar approaches have shown a reasonable performance in the study of CQDs. 16,17,49 Chemically modified structures were designed from the optimized pristine CQD and then fully optimized in a DFT/B3LYP/6-31G(d) approach also using Gaussian 09 package. 48 The local reactivities were evaluated via condensed-to-atoms Fukui indexes (CAFI).…”

Section: Introductionmentioning

confidence: 99%

“…In particular, a number of studies show the potential of nanostructured carbon sheets, such as graphene nanoribbons and carbon quantum dots (CQD) (or nanoflakes) as chemical sensors. − In particular, CQD is an interesting novel material with reduced size, typically below 10 nm, which defines it as a quasi-zero-dimensional structure. Such materials present strong fluorescence, good water solubility, chemical stability, biocompatibility, easy surface functionalization, and large-scale preparation − and can be synthesized by a myriad of methods, such as arc discharge, laser ablation, acid oxidation, microwave pyrolysis, and many others, including environmentally friendly methods. , …”

Section: Introductionmentioning

confidence: 99%

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Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications

Alves

Batagin‐Neto

2023

J. Phys. Chem. C

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Carbon-based compounds have been considered materials of great technological interest, mainly due to their high synthesis flexibility, low cost, and unique properties. In particular, graphene-based compounds, such as modified graphene, graphene nanoribbons, and carbon quantum dots (CQD) show improved performance for a variety of applications. CQDs are particularly interesting; such zero dimensional structures usually show strong fluorescence, good water solubility, chemical stability, ease of functionalization and other properties that depend on the CQDs' geometries, sizes, and terminal edges. To better understand the influence of these factors on the electronic and reactivity properties of the CQDs, here we evaluate five different geometries and 11 chemical modifications of this material in a DFT framework using low computational cost electronic descriptors. The results indicate that geometries, edges, and chemical modifications have different roles in the local reactivities of these compounds. For instance, geometric features govern the orbital-based chemical reactivities, while the substituents' nature governs the molecular electrostatic potentials. The evaluation of frontier energy level alignments point out CQDs as potential materials for Cl 2 and SO 2 detection, which is reinforced by simulations via fully atomistic reactive molecular dynamics (FARMD).

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Adsorption of gas molecules on graphene nanoflakes and its implication as a gas nanosensor by DFT investigations

Cited by 35 publications

References 15 publications

Hydrothermal synthesis of spherical carbon nanoparticles (CNPs) for supercapacitor electrodes uses

Hydrothermal synthesis of spherical carbon nanoparticles (CNPs) for supercapacitor electrodes uses

Defect Healing in Graphene via Rapid Thermal Annealing with Polymeric “Nanobandage”

Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications

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