Density Functional Theory Study of 1,2-, 1,3- and 1,4-Dinitrogen Doping in Graphene DOI Open Access

Nada F. Alzaaqi,

Tandabany Dinadayalane

Proceedings of the World Congress on Recent Advances in Nanotechnology, Год журнала: 2024, Номер unknown

Опубликована: Апрель 1, 2024

The prompt development of carbon-based nanostructured materials has received a wide-spread interest due to their novel physico-chemical properties and applications [1].Modification 2D graphene with heteroatom substitution is one the efficient approaches tuning its electronic chemical properties.Nitrogen-doped stimulated lots in manipulating for diverse research areas [2].Experimental theoretical studies revealed that doping configuration nitrogen dopants can significantly influence material [3], [4], [5], [6].In this study, finite-sized model, C186H36, was considered investigate double within six-membered rings graphene.Graphitic atoms were employed efficiency fine-tuning performance oxygen reduction reaction (ORR) activity opening band gap.Three possibilities dinitrogen are 1,2-, 1,3-and 1,4-substitutions, which may consider correspondingly as ortho-, meta-, para-like substitutions.This comprehensive computational study presents results positional preference multiple non-equivalent rings.Our aim above-mentioned three different reveal any selectivity two rings.All structures fully optimized using density functional theory (DFT) at B3LYP/6-31G(d) level.The energy gap between highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) values all isomers calculated TPSSh/6-31G(d) level geometries.Relative stabilities these generally follow trend: 1,4-> 1,3-> 1,2substitution.Interestingly, location ring plays role determining relative dopants.Our predicts most stable have doped close zigzag edge.However, armchair edge provides high energy.The effect on HOMO LUMO energies HOMO-LUMO gaps analyzed.Our indicates be opened by controlled model.

Язык: Английский

Nanomaterials: A comprehensive review of applications, toxicity, impact, and fate to environment DOI

Maha M. El‐Kady,

Iqbal Ansari, Charu Arora

и другие.

Journal of Molecular Liquids, Год журнала: 2022, Номер 370, С. 121046 - 121046

Опубликована: Дек. 12, 2022

Язык: Английский

Процитировано

117

Carbon Quantum Dots: Properties, Preparation, and Applications DOI Creative Commons

Jichuan Kong,

Yihui Wei, Feng Zhou

и другие.

Molecules, Год журнала: 2024, Номер 29(9), С. 2002 - 2002

Опубликована: Апрель 26, 2024

Carbon quantum dots are a novel form of carbon material. They offer numerous benefits including particle size adjustability, light resistance, ease functionalization, low toxicity, excellent biocompatibility, and high-water solubility, as well their easy accessibility raw materials. have been widely used in various fields. The preparation methods employed predominantly top-down such arc discharge, laser ablation, electrochemical chemical oxidation, bottom-up templates, microwave, hydrothermal techniques. This article provides an overview the properties, methods, materials for preparation, heteroatom doping dots, it summarizes applications related fields, optoelectronics, bioimaging, drug delivery, cancer therapy, sensors, environmental remediation. Finally, currently encountered issues presented. latest research progress synthesis application, challenges outlined this review, can help encourage future on dots.

Язык: Английский

Процитировано

54

Green Synthesis of Red Fluorescent Graphene Quantum Dots Using Withania somnifera Leaves: Exploring Antidiabetic and Antioxidant Potential DOI Creative Commons
Sudhir Kumar Kataria,

Pooja Kadyan,

J. P. Saini

и другие.

International Journal of Biomaterials, Год журнала: 2025, Номер 2025(1)

Опубликована: Янв. 1, 2025

In recent years, green synthesis methods for producing nanomaterials have gained significant interest due to their environmentally friendly nature and wide‐ranging applications. The present study addresses a novel of graphene quantum dots (GQDs) using leaves Withania somnifera. size, morphology, stability the green‐synthesized GQDs were characterized TEM, UV‐Visible spectroscopy, Fluorescence spectrophotometer, XRD, DLS. bio‐functional properties investigated, with focus on antidiabetic antioxidant capabilities. Their activity was assessed by examining ability inhibit α‐amylase α‐glucosidase enzymes, which play crucial role in glucose metabolism. Additionally, evaluated DPPH● scavenging assays, highlighting effectiveness neutralizing free radicals. findings revealed that synthesized outperformed original leaf extract both enzyme inhibition. exhibited higher IC 50 values inhibiting DPPH (78.508 ± 5.71), (161.909 6.188), (133.345 7.328) compared GQDs, showed lower 72.74 5.9, 137.966 6.95, 122.084 5.478, respectively. indicate somnifera derived hold potential medical applications, warranting further investigation into therapeutic efficacy. This offers comprehensive analysis fundamental biological addressing dual challenges activity.

Язык: Английский

Процитировано

2

Natural and Synthetic Polymer Fillers for Applications in 3D Printing—FDM Technology Area DOI Creative Commons
Bogna Sztorch, Dariusz Brząkalski, Daria Pakuła

и другие.

Solids, Год журнала: 2022, Номер 3(3), С. 508 - 548

Опубликована: Сен. 16, 2022

This publication summarises the current state of knowledge and technology on possibilities limitations using mineral synthetic fillers in field 3D printing thermoplastics. FDM can be perceived as a miniaturised variation conventional extrusion processing (a microextrusion process). However, scaling process down has an undoubtful drawback significantly reducing extrudate diameter (often by factor ≈20–30). Therefore, results produced under cannot simply translated to processes run with application technology. With that mind, discussing latest findings composite materials preparation was necessary.

Язык: Английский

Процитировано

47

Carbon nanotubes as heterogeneous catalysts for the multicomponent reaction synthesis of heterocycles DOI
Ramin Javahershenas,

Vadim A. Soloshonok,

Karel D. Klika

и другие.

Carbon letters, Год журнала: 2024, Номер 35(1), С. 75 - 105

Опубликована: Окт. 5, 2024

Язык: Английский

Процитировано

9

Volatile organic compounds (VOCs) detection for the identification of bacterial infections in clinical wound samples DOI Creative Commons
Mostafa Azimzadeh, Patricia Khashayar, Marziyeh Mousazadeh

и другие.

Talanta, Год журнала: 2025, Номер 292, С. 127991 - 127991

Опубликована: Март 20, 2025

Язык: Английский

Процитировано

1

Carbon‐Based Nanomaterials for Antiviral Applications DOI Creative Commons
Ángel Serrano‐Aroca, Kazuo Takayama, Yogendra Kumar Mishra

и другие.

Advanced Functional Materials, Год журнала: 2024, Номер 34(38)

Опубликована: Июнь 18, 2024

Abstract In the antimicrobial resistance era, carbon‐based nanomaterials (CBNs) such as fullerenes, carbon dots, graphene, and their derivatives are promising therapeutic tools in combating viral diseases. This review shows that these materials have broad‐spectrum antiviral activity against 33 viruses belonging to different Baltimore groups. CBNs also exhibit bacteria fungi possess a low risk of selecting for resistance, since primary mode action involves physically damaging microbes. offer additional properties, including enhanced effectiveness under diverse types irradiation facilitating immune responses. Their potential agents is still its infancy future research should focus on toxicity, mechanisms, pharmacokinetics, bioavailability. They preventing transmission diseases use face masks, shields, hospital airport surfaces, elevators, among others. It anticipated will play an increasingly significant role fight infectious

Язык: Английский

Процитировано

5

Remediation of environmental toxicants using carbonaceous materials: opportunity and challenges DOI
Sukhbir Singh Gill,

Tanish Goyal,

Megha Goswami

и другие.

Environmental Science and Pollution Research, Год журнала: 2023, Номер 30(27), С. 69727 - 69750

Опубликована: Май 9, 2023

Язык: Английский

Процитировано

12

Environmental Toxicity of Cement Nanocomposites Reinforced with Carbon Nanotubes DOI Open Access
Eryk Goldmann, Edyta Kudlek, Oktawian Bialas

и другие.

Materials, Год журнала: 2025, Номер 18(5), С. 1176 - 1176

Опубликована: Март 6, 2025

The addition of carbon nanotubes (CNTs) to cement matrix brings multiple beneficial effects ranging from improving mechanical and physical properties the creation smart materials. When subjected an erosive environment or as end-of-life waste, mortars with CNT might get released into come in contact surface waters. assessment environmental impact reinforced is important factor concerning their sustainability, it has not yet been addressed literature. presented paper aims assess water toxicity various dosages 0.05 wt.%, 0.1 0.2 wt.% nanotube. effect quality dispersion CNTs was also considered through two sonication times suspension: 20 min 60 min. Tests using indicator organisms, Aliivibrio fischeri, Daphnia magna, Lemna minor, were conducted on shredded non-shredded mortars. results reveal no low for all tested under assumed framework assessment. samples containing comparable those without CNTs, indicating that incorporating greater than conventional cement-based rather connected washing away hydration products more presence nanotubes.

Язык: Английский

Процитировано

0

Combustion synthesis of carbon hollow nanocubes: DFT modelling and electrochemical performance analysis DOI
Hayk H. Nersisyan,

Junmo Jeong,

Hoyoung Suh

и другие.

Carbon, Год журнала: 2025, Номер 238, С. 120268 - 120268

Опубликована: Март 30, 2025

Язык: Английский

Процитировано

0