Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets

Pashangpour, Mansoureh; Peyghan, Ali Ahmadi

doi:10.1007/s00894-015-2648-7

Cited by 78 publications

(22 citation statements)

References 34 publications

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“…The calculated lattice constant of C 3 N is 4.861Å, which agrees closely with the experimental value of 4.75 Å . The CC( d CC ) and CN ( d NC ) bond lengths are 1.404 and 1.403 Å, respectively, which agree well with previous calculations . The total and difference charge densities are also shown in Figure a.…”

Section: Resultssupporting

confidence: 89%

“…The calculated lattice constant of C 3 N is 4.861Å, which agrees closely with the experimental value of 4.75 Å. [71,73,75,86] The total and difference charge densities are also shown in Figure 1a. [71,73,75,86] The total and difference charge densities are also shown in Figure 1a.…”

Section: Structure and Electronic Properties Of C 3 Nsupporting

confidence: 83%

“…C 3 N was first reported to be a semiconductor and it was shown that the electronic properties are modulated by adsorption of adatoms and hydrogenation, suggesting it may function as a promising candidate for nanosensors. C 3 N possesses a planar structure, which can be considered as graphene‐like in which nitrogen is uniformly distributed, which suggests that it may have a high chemical activity toward certain adsorbed gas molecules in comparison to pure graphene.…”

Section: Introductionmentioning

confidence: 99%

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Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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interest in its practical application has given rise to research efforts toward investigations, both theoretical/computational and experimental/synthesis into how a band gap can be introduced. [16][17][18][19] Functionalization with oxygen atoms, [20] fluorine atoms, [21,22] and hydrogen atoms [23][24][25][26][27] alters the properties of graphene and, in some cases, causes a transition to a different kind of material: For example, full hydrogenation (a graphene layer with full coverage of hydrogen on each side) leads to a nonmagnetic, direct wide-gap semiconductor, as predicted by Sofo et al. [28] from ab initio calculations, which was demonstrated experimentally by Elias et al. [29] 2 years later. Semi-hydrogenation (full coverage of hydrogen on one side), on the other hand, as predicted by Zhou et al., [30] produces the ferromagnetic, indirect narrow-gap semiconductor graphone. The predicted transition from graphene to graphone and graphane with increasing hydrogen coverage, demonstrates the decisive role of adsorbed hydrogen for determining the properties of the resulting graphene derivate. Inducing a magnetic moment in the structure is particularly important for graphene-based spintronics. [31,32] A number of studies have reported that hydrogenated graphene is magnetic for certain degrees of hydrogenation. [14,[33][34][35][36] Optical spectra could be an effective approach for studying the exchange-split electronic band structure of magnetic hydrogenated graphene, and enable the determination of whether the ground state of hydrogenated graphene is magnetic. Functionalization by adsorbed atoms can to tune the atomic, electronic, and magnetic structure of 2DMs; in particular, hydrogenation. [37][38][39][40][41] By chemically modifying C 3 N to its fully hydrogenated form (FH) C 3 N, each C or N atom will have an extra nonbonding electron. Thus, fully hydrogenated C 3 N may be expected to have similar properties to graphene, silicene, or germanene, and become a Dirac material. [42,43] 2D polyaniline (C 3 N) has recently been synthesized [44] and may find numerous potential applications such as in solar cell devices, [45] gas sensors, [46][47][48][49][50] catalysts, [51] transistors, [52,53] energy storage, [52] and other applications. [54][55][56] Theoretical studies have been performed for C 3 N including heterostructures, [57,58] effect of external fields such as strain and electric field, [59][60][61] thermal transport and mechanical properties, [62][63][64][65] doping and vacancy defects, [66,67] layer thickness, [68] edge states, [69] and magnetism. [70] 2D polyaniline, C 3 N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C 3 N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of ads...

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Section: Resultssupporting

confidence: 89%

Section: Structure and Electronic Properties Of C 3 Nsupporting

confidence: 83%

Section: Introductionmentioning

confidence: 99%

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Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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“…In addition, other DFT studies have shown the ability of Al and Fedoped graphene for adsorption of several classes of pollutants such as p-nitrophenol [21], dioxane [22], acetyl halides [23], formaldehyde [24], transition metals [25], and small gas molecules (such as HCN, CO, SO 2 , N 2 O, etc) [26][27][28][29], among others; the doping of other nanostructures as C 3 N nanosheets has proven also to increase the adsorption strength of analites [30]. Note that the dopants in graphene are capable to decrease the structural work associated with the activation energies [31,32]; in addition, Al and Fe atoms improve the binding of the substrate with lone-pair containing adsorbates because they behave as Lewis acids, and these dopants show a low-cost and benign behavior with the environment [28].…”

Section: Introductionmentioning

confidence: 98%

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

Cortés‐Arriagada

Toro–Labbé

2016

Applied Surface Science

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“…Until now, numerous studies have focused on the graphene-like inorganic and all-boron monolayers because they are of great importance as graphenes [33][34][35][36][37][38][39][40][41][42][43]. Since all-boron honeycomb hexagonal networks are electron deficient, it has been found that B atoms cannot generate these kinds of structures [42].…”

Section: Introductionmentioning

confidence: 99%

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

2016

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Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets

Cited by 78 publications

References 34 publications

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

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Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets

Cited by 78 publications

References 34 publications

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

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Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation