Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study

Sharma, Vaishali; Roondhe, Basant; Saxena, Sumit; Shukla, Alok

doi:10.1016/j.ijhydene.2022.02.161

Cited by 24 publications

(5 citation statements)

References 87 publications

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“…Therefore, the OH-NGQD catalyst has a small E H−L gap, suggesting the higher reactivity of the system. The lower chemical hardness value for OH-NGQDs shows that OH-functionalization signi cantly increases the chemical reactivity of the system [50]. Based on the other catalyst, the OH-NGQDs catalyst moved only further studies due to the reactivity parameters.…”

Section: Tablementioning

confidence: 99%

OH-Functionalized N-Doped Graphene Quantum Dots as an Efficient Metal-Free Catalysts for Oxygen Reduction Reaction in PEMFCs

Thiruppathiraja,

Lakshmipathi

2024

Electrocatalysis

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Utilizing the density functional theory (DFT) method, we investigated the catalytic activity of N-doped graphene quantum dots (NGQDs) with nitrogen (N) atoms strategically doped at various active sites on the surface. We focused on exploring their e ciency in the 2e − and 4e − reduction pathways for oxygen reduction reaction (ORR). By introducing N-doping at the central benzene ring of carbon-based materials, we observed the formation of localized π-orbitals, signi cantly enhancing their electrocatalytic activity. In comparison to other reported catalysts, our N-doped GQDs metal-free electrocatalyst displayed remarkable adsorption capability. Furthermore, we introduced the hydroxyl group (OH) into the functionalized N-doped GQDs, which further improved electrocatalytic performance. This enhancement was attributed to the decreased HOMO-LUMO energy gap and increased chemical reactivity. The calculated free energy (ΔG) values for each elementary reaction step in the 4e − reduction pathway were highly favorable and indicated the feasibility of the process. Our ndings indicate that N-doped GQDs exhibit exceptional activity for the ORR, positioning them as promising carbon-based metal-free electrocatalysts. Consequently, they hold signi cant potential as an alternative to noble metal-based catalysts in proton exchange membrane fuel cells (PEMFC) and metal-air batteries.

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Section: Tablementioning

confidence: 99%

OH-Functionalized N-Doped Graphene Quantum Dots as an Efficient Metal-Free Catalysts for Oxygen Reduction Reaction in PEMFCs

Thiruppathiraja,

Lakshmipathi

2024

Electrocatalysis

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“…2a and b illustrate the top and side views of BCO 2 -graphene QDs. 63 Because of the existence of highly electronegative oxygen atom, graphene tends to attract electrons from the hydrogen molecules. For the effect of carbon atoms on the gas-sensing performance of graphene QDs, Martinez 64 found that the adsorption energy ( E ad ) between the gas molecule and graphene would gradually decrease with the number of carbon atoms increasing from 6 to 24, and this phenomenon is dominated by the dispersion forces.…”

Section: The Approaches To Gas-sensing Mechanismmentioning

confidence: 99%

Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors

Chu

Pan

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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“…This is responsible for graphene-based logic transistors' poor on/off ratios [10,11]. Several methods, such as me-chanical strain, stacking configuration, chemical functionalization, and heteroatom doping, have been employed to engineer a band gap in graphene [12][13][14]. Among these methods, heteroatom doping is the most promising approach for manipulating graphene's electronic and optical properties [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

A DFT study of the optoelectronic properties of B and Be-doped Graphene

Agbolade,

Dafhalla,

Zayan

et al. 2024

J. Nig. Soc. Phys. Sci.

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The electronic and optical properties of Boron (B) and Beryllium (Be)-doped graphene were determined using the ab initio approach based on the generalized gradient approximations within the Full potential linearized Augmented Plane wave formalism (FP-LAPW) formalism. Our findings demonstrated that doping at the edges of graphene is notably stable. In both systems, Be-doped graphene proves more efficient in manipulating the band gap of graphene. Both B and Be induce P-type doping in graphene. B-doped graphene exhibits a negligible magnetic moment of 0.000742, suggesting its suitability for catalytic semiconductor devices. Conversely, Be-doped graphene displays a large magnetic moment of 1.045 µB indicating its potential in spintronics. Additionally, this study elucidates the influence of the dielectric matrices on the optical properties of graphene. These findings underscore a stable and controllable method for modelling graphene at its edges with B and Be atoms, opening new avenues for designing of these devices.

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Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study

Cited by 24 publications

References 87 publications

OH-Functionalized N-Doped Graphene Quantum Dots as an Efficient Metal-Free Catalysts for Oxygen Reduction Reaction in PEMFCs

OH-Functionalized N-Doped Graphene Quantum Dots as an Efficient Metal-Free Catalysts for Oxygen Reduction Reaction in PEMFCs

Research progress and prospects on gas-sensitive mechanisms of semiconductor sensors

A DFT study of the optoelectronic properties of B and Be-doped Graphene

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