Functional Group Effects on the HOMO–LUMO Gap of g-C3N4

Li, Hao; Zhang, Zhien; Liu, Yulu; Cen, Wanglai; Luo, Xubiao

doi:10.3390/nano8080589

Cited by 54 publications

(24 citation statements)

References 21 publications

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“…The different distribution of HOMO and LUMO was affected from substitution of electron-donating and withdrawing properties. 33 The calculation reveals that the excitation energy of synthesis GQDs from PL emission correspond to the new energy level at LUMO + 1 from calculated value in order to produce fluorescence. The calculated model in Figure 4(b), (f), (j), (n), (n) are the HOMO and Figure 4(c), (h), (l), (p), (t) are the LUMO for each calculated model, respectively.…”

Section: Resultsmentioning

confidence: 82%

Hydrothermal synthesis of biocompatible nitrogen doped graphene quantum dots

Omar

Soon

Ahmad

et al. 2021

Energy & Environment

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Nitrogen-doped graphene quantum dots (N-GQDs) are promising biocompatible nanomaterial which has received much attention for biological application. However, the effect of the engineered electronic structure of N-GQDs to the fluorescence of GQDs applied for bio-imaging is still under debate. In this study, N-GQDs were synthesized by a facile one-step hydrothermal method for 10 hours at 180°C and theoretical calculation of electronic structure using density functional theory (DFT) by GAUSSIAN 09, were compared. Single to multilayer of N-GQDs with the particle size of 3.2 nm in average were obtained from hydrothermal synthesis. The optical properties of N-GQDs emitted green photoluminescence (PL) at 525 nm (2.36 eV) with PL excitation (PLE) at 367 nm (3.38 eV). From DFT calculation, the optoelectronic properties of GQDs from HOMO to LUMO differ between edge functionalization and graphitic nitrogen doping. Furthermore, cells cytotoxity showed that N-GQDs possess non-toxic property, and the cells were presented with high viability. In summary, by comparing experimental and theoretical calculations, the electronic properties of N-GQDs could enhance their reactivity in photo-electronics for biological application.

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Section: Resultsmentioning

confidence: 82%

Hydrothermal synthesis of biocompatible nitrogen doped graphene quantum dots

Omar

Soon

Ahmad

et al. 2021

Energy & Environment

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“…The band gap reduction -and thus red-shifted absorption -could be caused by the introduction of cyano groups, whose electron-withdrawing properties were reported to lower the conduction band edge and lead to a narrowing of the band gap. 20,78 The increased UV absorption might be caused by improved charge separation due to the decreased layer distance and the introduction of cyano groups, since transitions in the UV region are commonly ascribed to ππ* transitions in sp 2 hybridized centers of the aromatic system. 25,79 The composites exhibit essentially all the same band gap, which is an indication that the major contribution to the light absorption is given by C3N4.…”

Section: S K Fe K C K N Kmentioning

confidence: 99%

Activity Enhancement of Defective Carbon Nitride for Photocatalytic Ammonia Generation by Modification with Pyrite

Zander

Timm

Weiß

et al. 2022

Preprint

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Photocatalytic nitrogen fixation under ambient conditions is currently widely explored in an attempt to develop a sustainable alternative for the Haber-Bosch process. Still, a lack of fundamental understanding of reaction pathways and nitrogen activation mechanisms result in the slow development in this field. In this work we combine defect-rich C3N4, one of the most investigated photocatalysts reported in literature for ammonia generation, with earth abundant and bioinspired FeS2 to improve the activity for photocatalytic ammonia production. By this approach, an activity enhancement of approx. 300 % compared to unmodified C3N4 was achieved. The optimal FeS2 loading was established to be 5 wt.%, with ammonia yields of up to 800 µg L-1 after irradiation for 7 hours. By detailed characterization of the electronic properties of the composites, we deduce that NH3 generation occurs via a novel mechanism involving mainly the reduction of the =N-CN group adjacent to nitrogen vacancies on defect-rich C3N4. FeS2 acts similar to a co-catalyst, improving the activity by π-back-donation from Fe-centers to the imine nitrogen of the defect-rich C3N4, reducing the activation barrier for terminal cyano group reduction upon illumination.

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“…The Hartree-Fork Fork technique is an approximation approach used in computational chemistry to derive the wave function with the energy of a quantum body system in an immobile mmobile condition [23]. Hartree-Fork theory is a fundamental notion in electronic structure theory; it is the cornerstone of molecular orbital theory, which states that each electron's mobility may be described by a single-particle particle function orbital that is independent of the other electrons'immediate motion [24].The Hartree-Fork resolves the set of spin orbitals which reduce the energy and devote the best single determinant.…”

Section: Hatree-fock Equationmentioning

confidence: 99%

Application of computational chemistry in chemical reactivity: a review

Chidiebere

Duru

Mbagwu

2021

J. Nig. Soc. Phys. Sci.

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Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations.

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Functional Group Effects on the HOMO–LUMO Gap of g-C3N4

Cited by 54 publications

References 21 publications

Hydrothermal synthesis of biocompatible nitrogen doped graphene quantum dots

Hydrothermal synthesis of biocompatible nitrogen doped graphene quantum dots

Activity Enhancement of Defective Carbon Nitride for Photocatalytic Ammonia Generation by Modification with Pyrite

Application of computational chemistry in chemical reactivity: a review

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