Towards a better understanding of the geometrical and orientational aspects of the electronic structure of halogens (F–I) adsorption on graphene

Widjaja, Hantarto; Jiang, Zhong Tao; Altarawneh, Mohammednoor; Yin, Chun Yang; Goh, Bee Min; Mondinos, Nicholas; Dlugogorski, Bogdan Z.

doi:10.1016/j.apsusc.2015.07.219

Cited by 9 publications

(5 citation statements)

References 28 publications

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“…This is supported by Nakada and Ishii's calculation [29], which stated that migration energy for Cl-adsorbed graphene is minimal (0.02 eV). Our previous study [5] also supports this and we concluded that non-bonding Cl-adsorbed graphene is basically siteindependent.…”

Section: Page 7 Of 18supporting

confidence: 67%

“…This suggests that the electronic structure of elemental adsorption on graphene is affected not only by side of adsorption (single-or double-sided) and site of adsorption (bridge, hollow or top), but also to the relative orientation of the adsorbed sites (zigzag or armchair) (Fig. 1) [5]. M a n u s c r i p t Numerous syntheses, progress reports, simulations, experimental and theoretical studies have addressed adsorption of halogens on graphene [6][7][8][9][10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

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Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Widjaja

Jiang

Altarawneh

et al. 2016

Applied Surface Science

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. AbstractElemental adsorption on graphene offers an effective procedure in fine-tuning electronic and mechanical properties of graphene. The effects of dopants depend on adsorption site, the degree of coverage as well as on the configuration of the deployed supercell. In this contribution, the density functional theory (DFT) calculations were performed to investigate the electronic structures of F and Cl adsorption (double-sided, top site) on graphene in terms of adsorption orientation, atomic ratios, i.e., from C: F/Cl = 18:2 to C:F/Cl = 2:2. Despite being members of the halogens group, F-and Cl-adsorbed on graphene show contrasting trends. F is adsorbed to graphene more strongly than Cl. F favours full and 25% adsorption coverage, while Cl favours half 25% coverage. Both F and Cl cases open band gap (at Fermi energy) at certain atomic concentration coverage, but none creates magnetization.

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Section: Page 7 Of 18supporting

confidence: 67%

Section: Introductionmentioning

confidence: 99%

Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Widjaja

Jiang

Altarawneh

et al. 2016

Applied Surface Science

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“…), gas molecules (CO 2 , 28 N 2 , 29 H 2 , 30 H 2 S, 31 etc. ), halogens 32 – 34 and organic molecules (methane, 35 dibenzothiophene, 36 methanol, 37 etc. ) where much of the work was theoretically investigated using quantum mechanical calculations based on density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Chen

Tanner

et al. 2017

Chem. Sci.

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“…Hitherto, the adsorption of metal atoms, 21 small gas molecules, 22 halogens 23,24 and small organic molecules 25,26 on graphene have been widely studied. However, little is known about the adsorption of more complex, larger, especially organic, molecules on graphene, especially with respect to their orientation at the graphene-water interface.…”

Section: Introductionmentioning

confidence: 99%

Adsorption on graphene: flat to edge to end transitions of phenyl hydroquinone

Chen

Tanner

Compton

2017

Phys. Chem. Chem. Phys.

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The adsorption of phenyl hydroquinone (PHQ) on graphene surfaces at the liquid-solid interface is investigated revealing a flat orientation and two different vertically adsorbed states of PHQ on graphene nanoplatelets (GNPs), namely edgewise or endwise adsorption. The transition between these states is driven by increasing concentrations of PHQ in solution leading to increased absolute coverages on the graphene surface. At low adsorbate concentrations (≤21 mM), the adsorption process is also shown to be Langmuirian with an adsorption constant of (9.5 ± 0.2) mM. Independent measurements are conducted using a single particle electrochemical technique to confirm the surface coverage of PHQ on GNPs at low concentrations, showing excellent agreement with the UV-Vis studies.

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Towards a better understanding of the geometrical and orientational aspects of the electronic structure of halogens (F–I) adsorption on graphene

Cited by 9 publications

References 28 publications

Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Adsorption on graphene: flat to edge to end transitions of phenyl hydroquinone

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