A DFT-D study of hydrogen adsorption on functionalized graphene

Seydou, Mahamadou; Lassoued, Karima; Tielens, Frederik; Maurel, François; Raouafi, F.; Diawara, Boubakar

doi:10.1039/c4ra15665j

Cited by 23 publications

(16 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Numerous computational studies have investigated the molecular interactions of hydrogen with pristine graphene and doped and substituted graphene materials with the aim of enhancing the physisorption of molecular hydrogen and increasing the adsorption capacity of these materials. 72,[278][279][280][281] …”

Section: Graphene Derivativesmentioning

confidence: 99%

Modelling of graphene functionalization

Pykal

Jurečka

Karlický

et al. 2016

Phys. Chem. Chem. Phys.

205

121

View full text Add to dashboard Cite

Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.

show abstract

Section: Graphene Derivativesmentioning

confidence: 99%

Modelling of graphene functionalization

Pykal

Jurečka

Karlický

et al. 2016

Phys. Chem. Chem. Phys.

205

121

View full text Add to dashboard Cite

show abstract

“…e adsorption properties of aryldiazonium cations on graphene surfaces are investigated by the DFT method using the generalized gradient approximation (GGA) [11] or PBE [12][13][14][15]. e graphene oxide (GOx) model is approximated by using a 5 × 5 graphene model that contains epoxy, hydroxyl, and carboxy groups on its surface (Figure 1(a)).…”

Section: Computational Detailsmentioning

confidence: 99%

“…e calculations in water were performed using COnductor-like Screening MOdel (COSMO) [21]. e adsorption energy, both in vacuum and water models, is evaluated as follows [6,13,20]:…”

Section: Computational Detailsmentioning

confidence: 99%

Interactions between the Aryldiazonium Cations and Graphene Oxide: A DFT Study

Berisha

2019

Journal of Chemistry

View full text Add to dashboard Cite

Understanding the grafting behavior of the aryldiazonium cations is of fundamental and also of practical importance for the vast number of applications that involve the use of modified graphene oxide (from simple adsorption process to electronic and photovoltaic applications). In this work, the mechanism of the adsorption and grafting of diazonium cations on the graphene oxide surface was investigated by the use of density functional theory. Two types of aryldiazonium cations, one bearing only phenyl ring and the other nitrophenyl, were selected as adsorbates/grafted moiety. By evaluating the adsorption energies at 7 different positions onto the graphene oxide both in the gaseous and solvent phase (using COSMO approach), the most probable adsorption sites were found. Moreover, the most stable adsorption sites were used to calculate and plot NCI (noncovalent interactions). The obtained results are important as they not only give molecular insights regarding the nature of the interaction and its dependence on the adsorption site of the graphene oxide surface but also on the activation energy for such a grafting reaction to take place, providing a mechanistic aspect to understand these grafting reactions.

show abstract

“…All electron calculations are employed for geometry optimization with the double numerical plus polarization basis set (DNP) [29]. The exchange-correlation energy is described by the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation (GGA-PBE) [9,30,31].…”

Section: Computational Details 21 Dftmentioning

confidence: 99%

The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

Berisha

2019

Open Chemistry

View full text Add to dashboard Cite

The mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to 66 kcal/mol) for the scission of the phenyl group support the remarkable stability of the grafted layer. As both of these materials are non-dispersible in aqueous solution, in this work through the use of Molecular Mechanics (MM) and Molecular Dynamics (MD) we explored also the effect of the grafted substituted aryl groups derived from aryldiazonium salts onto the solvation properties of these materials.

show abstract

A DFT-D study of hydrogen adsorption on functionalized graphene

Cited by 23 publications

References 55 publications

Modelling of graphene functionalization

Modelling of graphene functionalization

Interactions between the Aryldiazonium Cations and Graphene Oxide: A DFT Study

The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

Contact Info

Product

Resources

About