Enhanced hydrogen sensing properties in copper decorated nitrogen doped defective graphene nanoribbons: DFT study

Singla, Mehak; Jaggi, Neena

doi:10.1016/j.physe.2021.114756

Cited by 22 publications

(11 citation statements)

References 33 publications

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“…These results suggest that the decrease in the cellulose and chitosan bandgap in the coated system could be related to a charge transfer from the transition metal to the cellulose and chitosan. The same phenomenon was previously observed by Mahmood et al [ 42 , 43 , 44 , 45 , 46 ]. A similar phenomenon was observed in copper-decorated, nitrogen-doped defective graphene nanoribbons, in which the presence of copper decreased the bandgap from 3.399 eV to 3.352 eV [ 47 ].…”

Section: Resultssupporting

confidence: 89%

A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

2022

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The focus of this work is hydrogen storage in pristine cellulose, chitosan, and cellulose. Chitosan doped with magnesium, titanium, and niobium is analyzed using spin unrestricted plane-wave density functional theory implemented in the Dmol3 module. The results of this study demonstrate that hydrogen interaction with pure cellulose and chitosan occurred in the gas phase, with an adsorption energy of Eb = 0.095 eV and 0.090 eV for cellulose and chitosan, respectively. Additionally, their chemical stability was determined as Eb= 4.63 eV and Eb = 4.720 eV for pure cellulose and chitosan, respectively, by evaluating their band gap. Furthermore, the presence of magnesium, titanium, and niobium on cellulose and chitosan implied the transfer of an electron from metal to cellulose and chitosan. Moreover, our calculations predict that cellulose doped with niobium is the most favorable medium where 6H2 molecules are stored compared with molecules stored in niobium-doped chitosan with Tmax = 818 K to release all H2 molecules. Furthermore, our findings showed that titanium-doped cellulose has a storage capacity of five H2 molecules, compared to a storage capacity of four H2 molecules in titanium-doped chitosan. However, magnesium-doped cellulose and chitosan have insufficient hydrogen storage capacity, with only two H2 molecules physisorbed in the gas phase. These results suggest that niobium-doped cellulose and chitosan may play a crucial role in the search for efficient and inexpensive hydrogen storage media.

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Section: Resultssupporting

confidence: 89%

A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

2022

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“…Copper-decorated N-doped defective graphene nanoribbons can improve their reactivity towards H 2 adsorption. In [ 150 ], a DFT study considered single vacancy defects on graphene doped with N atoms, forming a pyridine-like structure. The authors labeled these structures as SV+1N, SV+2N, or SV+3N, depending on the number of nitrogen atoms.…”

Section: Adsorption On Systems Doped With Transition Metalsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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“…In the literature, abundant experimental and theoretical simulation reports are available on the effects of various defects on the thermal conductivity [ 24 ], electron density [ 25 ], and mechanical strength [ 26 , 27 , 28 ] of pristine graphene. The effects of the type, location, and concentration of defects on the resonant properties of graphene have been rarely reported, and the behavior of defective graphene NEMS resonators is not well understood.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Analysis of Graphene Nanoelectromechanical Resonators Based on Vacancy Defects

Tian

2022

Nanomaterials

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Due to the limitation of graphene processing technology, the prepared graphene inevitably contains various defects. The defects will have a particular influence on the macroscopic characteristics of the graphene. In this paper, the defect-based graphene nanoresonators are studied. In this study, the resonant properties of graphene were investigated via molecular dynamic simulations. The effect of vacancy defects and hole defects at different positions, numbers, and concentrations on the resonance frequency of graphene nanoribbons was studied. The results indicated that single monatomic vacancy has no effect on graphene resonant frequency, and the concentration of the resonant frequency of graphene decreases almost linearly with the increase of single-atom vacancy concentration. When the vacancy concentration is 5%, the resonance frequency is reduced by 12.77% compared to the perfect graphene. Holes on the graphene cause the resonance frequency to decrease. As the circular hole defect is closer to the center of the graphene nanoribbon, not only does its resonant frequency increase, but the tuning range is also expanded accordingly. Under the external force of 10.715 nN, the resonant frequency of graphene reaches 429.57 GHz when the circular hole is located at the center of the graphene nanoribbon, which is 40 GHz lower than that of single vacancy defect graphene. When the circular hole is close to the fixed end of graphene, the resonant frequency is 379.62 GHz, which is 90 GHz lower than that of single vacancy graphene. When the hole defect is at the center of nanoribbon, the frequency tunable range of graphene reaches 120 GHz. The tunable frequency range of graphene is 100.12 GHz when the hole defect is near the fixed ends of the graphene nanoribbon. This work is of great significance for design and performance optimization of graphene-based nanoelectro-mechanical system (NEMS) resonators.

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Enhanced hydrogen sensing properties in copper decorated nitrogen doped defective graphene nanoribbons: DFT study

Cited by 22 publications

References 33 publications

A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Molecular Dynamics Analysis of Graphene Nanoelectromechanical Resonators Based on Vacancy Defects

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