Can inorganic salts tune electronic properties of graphene quantum dots?

Colherinhas, Guilherme; Fileti, Eudes Eterno; Chaban, Vitaly V.

doi:10.1039/c5cp02083b

Cited by 30 publications

(21 citation statements)

References 37 publications

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“…Among these applications, ions or hydrated ions adsorption on graphene surfaces plays an important role in both regulating the properties of graphene and controlling the relevant process behavior. For example, the adsorption of monovalent ion can engineer the electrical properties of graphene systems through changing the band‐gap ,. More recently, it was found that, hydrated ion adsorption on the interfaces between electrolyte and graphene surfaces can control the transport and selectivity in graphene‐based nanofluidics devices and processes, which also have promising applications in membrane‐based power generation ,.…”

Section: Introductionmentioning

confidence: 99%

“…For example, the adsorption of monovalent ion can engineer the electrical properties of graphene systems through changing the band-gap. [4,5] More recently, it was found that [6,7] hydrated ion adsorption on the interfaces between electrolyte and graphene surfaces can control the transport and selectivity in graphenebased nanofluidics devices and processes, which also have promising applications in membrane-based power generation. [8,9] All these novel applications require precise understanding of the interaction between ions and graphene surfaces.…”

Section: Introductionmentioning

confidence: 99%

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Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Chen

Yang

2018

ChemPhysChem

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The adsorption of ions on a graphene surface is very important to control relevant graphene-based processes. In this work, a multiscale simulation was carried out to study the adsorption of Na /Cl ions on graphene by combining quantum mechanics calculations and molecular dynamics (MD) simulations. The interaction energies of the ions with graphene were computed using density functional theory (DFT). It was found that the ions show strong interaction with a graphene cluster and the overwhelming portion of the interaction energy is the ion-π orbital interaction. The large orbital interaction can be ascribed to the two contributions arising from the ion-induced polarization of graphene and the charge transfer between ion and graphene. Their different contribution degrees reveal that the polarization effect plays a main role on the orbital interaction for ion adsorption. Comparatively, for Na/Cl atom adsorption, the charge transfer shows large part to the orbital interaction with weak atom-induced polarization. The obtained interaction energies were applied to develop new interaction potentials between ion and graphene, and then MD simulations were used to study the interfacial adsorption behavior of Na /Cl aqueous solution onto the graphene surface. Due to enhanced ion-π interactions, Na /Cl cooperatively demonstrates a strong ion adsorption layer through direct contact with the hydrophobic graphene surface. Our simulation result presents a new understanding of ion-graphene interactions.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Chen

Yang

2018

ChemPhysChem

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“…Anions are always concomitant with metal ions and are indispensable components of salt solutions. In contrast to the studies focusing on metal ions, few reports have been made with respect to anions . Edge functionalization is a facile and effective method to regulate the electronic properties of graphene by affecting the π conjugation and charge distribution .…”

Section: Introductionmentioning

confidence: 99%

Insights from the Adsorption of Halide Ions on Graphene Materials

Zhu

Yang

2016

ChemPhysChem

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Graphene has recently found applications in a wide range of fields. Density functional calculations show that halide ions can be adsorbed on pristine graphene, but only F(-) has an appreciable binding energy (-97.0 kJ mol(-1) ). Graphene materials, which are mainly electron donors, can be made strong electron acceptors by edge functionalization with F atoms. The binding strengths of halide ions are greatly enhanced by edge functionalization and show direct proportionality with the degree of functionalization Θ and increased charge transfer. In contrast, the adsorption strengths of metal ions on pristine graphene are clearly superior to those of halide ions but decline substantially with increasing degree of edge functionalization, and for Θ=100 %, the binding energies of -95.7, -44.8, and -25.9 kJ mol(-1) that are calculated for Li(+) , Na(+) , and K(+) , respectively, are obviously inferior to that of F(-) (-186.3 kJ mol(-1) ). Thus, the electronic properties of graphene are fundamentally regulated by edge functionalization, and the preferential adsorption of certain metal ions or anions can be facilely realized by choice of an appropriate degree of functionalization. Adsorbed metal ions and anions behave differently on gradual addition of water molecules, and their binding strengths remain substantial when graphene materials are in the pristine and highly edge functionalized states, respectively.

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“…Circumcoronene (CC) is a polyaromatic hydrocarbon composed of 54 carbon atoms arranged in 19 hexagonal rings. It has been previously used as a model system of the graphene quantum dot (GQD), [20,22,29,30,[38][39][40][41] because it has a high symmetry and sufficient yet reasonable size from the computational point of view. Optimized geometries (B3LYP/6-311G* level of theory) of Cu-doped and Cu-decorated CC were taken from authors' previous works, [20,22] considering only the most stable positions of dopant or decorating Cu atom.…”

Section: Computational Detailsmentioning

confidence: 99%

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

Malček

Bučinský

2020

Theor Chem Acc

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Hydrogen gas is a promising renewable energy source. The hydrogen storage performance of two differently modified graphene surfaces, particularly Cu-doped and Cu-decorated circumcoronene (CC), is investigated using density functional theory, 6-311G* basis set and Bader's quantum theory of atoms in molecules (QTAIM). It is found that the Cu-doped CC is able to bind three H 2 molecules on one Cu atom, while the Cu-decorated CC is able to bind up to five H 2 molecules on one Cu atom. Changes in the topology of charge density upon the H 2 adsorption are evaluated under the formalism of QTAIM analysis. The QTAIM analysis of bond critical points as well as the density of states analysis show that the interaction between Cu and adsorbed H 2 molecules can be considered as a physisorption (a van der Waals type interaction). Overall, the results presented in this study point out that the Cu-decorated graphene surfaces are more suitable potential candidates for hydrogen storage than the Cu-doped ones. Furthermore, the inclusion of diffuse functions in the basis set is critically considered.

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Can inorganic salts tune electronic properties of graphene quantum dots?

Cited by 30 publications

References 37 publications

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface

Insights from the Adsorption of Halide Ions on Graphene Materials

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

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