Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Gehringer, Dominik; Dengg, Thomas; Popov, Maxim N.; Holec, David

doi:10.3390/c6010016

Cited by 8 publications

(6 citation statements)

References 48 publications

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“…That is, graphene and POP-graphene achieve nearly the same density of adsorbed hydrogen, but in two radically different ways. It is worth noting, that the patterns seen in L 1 resemble very closely the adsorption energy maps computed for a single H 2 molecule using ab initio (van-der-Waals corrected DFT), presented in Reference [28]. Of course, it is a bit less of a surprise, if we recall that this DFT data was used for potential fitting.…”

Section: Average H 2 Density Distributionsupporting

confidence: 68%

See 1 more Smart Citation

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Popov

Dengg

Gehringer

et al. 2020

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In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

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Section: Average H 2 Density Distributionsupporting

confidence: 68%

“…In addition, we generated the C-H 2 potentials specific for the carbon structures of interest by fitting to the ab initio (vdW-DFT) data from Ref. [28]. The parameters used throughout this study are summarized in Table 1, the C-H 2 interaction potentials are also shown in Figure 2.…”

Section: Interaction Potentials and Potential Fittingmentioning

confidence: 99%

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Popov

Dengg

Gehringer

et al. 2020

Self Cite

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“…Figure 11 a,b shows the supercell of the 2D novel graphyne and Penta–Octa–Penta (POP)-graphene. [ 182 , 183 ].…”

Section: Theoretical Perspective For Glucose Sensing By 2d Materialsmentioning

confidence: 99%

“…( b ) POP-graphene with various adsorption sites, Reprinted from Ref. [ 183 ]. ( c ) D-glucose molecule and ( d , e ) HOMO and LUMO plots of D-glucose molecule.…”

Section: Figurementioning

confidence: 99%

Recent Developments and Future Perspective on Electrochemical Glucose Sensors Based on 2D Materials

et al. 2022

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Diabetes is a health disorder that necessitates constant blood glucose monitoring. The industry is always interested in creating novel glucose sensor devices because of the great demand for low-cost, quick, and precise means of monitoring blood glucose levels. Electrochemical glucose sensors, among others, have been developed and are now frequently used in clinical research. Nonetheless, despite the substantial obstacles, these electrochemical glucose sensors face numerous challenges. Because of their excellent stability, vast surface area, and low cost, various types of 2D materials have been employed to produce enzymatic and nonenzymatic glucose sensing applications. This review article looks at both enzymatic and nonenzymatic glucose sensors made from 2D materials. On the other hand, we concentrated on discussing the complexities of many significant papers addressing the construction of sensors and the usage of prepared sensors so that readers might grasp the concepts underlying such devices and related detection strategies. We also discuss several tuning approaches for improving electrochemical glucose sensor performance, as well as current breakthroughs and future plans in wearable and flexible electrochemical glucose sensors based on 2D materials as well as photoelectrochemical sensors.

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“…carbon nanostructures [24][25][26][27][28][29][30][31][32][33][34][35][36], etc., have been explored for hydrogen storing purposes. Pristine carbon nanostructures bind H2 molecules by small van der Waals interactions and, therefore, are not recommended for practical applications.…”

Section: Introductionmentioning

confidence: 99%

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

Mahamiya

Shukla²,

Garg³

et al. 2022

Bull Mater Sci

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Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or decorating metal atoms on the graphene monolayer. The doping and decoration processes are challenging due to the oxygen interference in hydrogen adsorption and the clustering issue of metal atoms. To improve the hydrogen adsorption energy in pristine graphene, we have explored the hydrogen storage capabilities of graphene monolayer in the presence of compressive strain. We found that at 6 % of biaxial compressive strain, a 4*4*1 supercell of graphene can adsorb 10 H2 molecules above the graphene surface. The average binding energy of H2 for this configuration is found to be -0.42 eV/H2, which is very suitable for reversible hydrogen adsorption. We propose that a 4*4*1 supercell of graphene can adsorb a total number of 20 H2 molecules leading to a high hydrogen uptake of 9.4 %. The interaction between orbitals of carbon and hydrogen atoms and 2 the charge transfer process have been studied by plotting the partial density of states and surface charge density plots. The electronic density around the C-C bonds of graphene increases in the presence of compressive strain, due to which hydrogen molecules are strongly adsorbed.

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Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Cited by 8 publications

References 48 publications

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

Recent Developments and Future Perspective on Electrochemical Glucose Sensors Based on 2D Materials

Influence of compressive strain on the hydrogen storage capabilities of graphene: a density functional theory study

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