Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

Kwon, Hyuk Jae; Kwon, Yong‐Ju; Kim, Taeyoon; Jung, Youngsuk; Lee, Seung Geol; Cho, Min; Kwon, Soonchul

doi:10.1063/1.5006839

Cited by 22 publications

(4 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The competitive adsorption of CO 2 and H 2 on γ-GY-1 was studied by Kwon and co-workers using DFT. 113 The gas molecules can be adsorbed on three sites (i) triangular (ii) bridge and (iii) hexagonal. Considering the adsorption properties, both CO 2 and H 2 preferably adsorb on the triangular pores (hollow sites), however due to the electrostatic field caused by atomic charges on the sheet, the preference of binding is for CO 2 .…”

Section: Graphynes For Molecular Adsorption and Gas Sensingmentioning

confidence: 99%

Graphynes: indispensable nanoporous architectures in carbon flatland

et al. 2018

View full text Add to dashboard Cite

show abstract

Section: Graphynes For Molecular Adsorption and Gas Sensingmentioning

confidence: 99%

Graphynes: indispensable nanoporous architectures in carbon flatland

et al. 2018

View full text Add to dashboard Cite

show abstract

“…In addition to graphene, several other 2D allotropes of carbon have gathered wide research attention for devising gas sensors. The first principles studies of Graphyne (GY), a novel carbon allotrope synthesized recently, are good captures of gases like SO 2 , methane, CO 2 , H 2 [28] etc. The pristine GY show weak interaction with these gas molecules, but the sensitivity can be tailored by functionalization with metals, dimers or clusters on its surface [29,30].…”

Section: Introductionmentioning

confidence: 99%

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Lakshmy¹,

Kundu²,

Kalarikkal³

et al. 2023

J. Phys. D: Appl. Phys.

View full text Add to dashboard Cite

The first-principles Density Functional theory method has been employed to comprehensively investigate adsorption configurations, adsorption energies, electronic properties, and gas sensing characteristics of pure and transition metal (TM=Sc, Pd, and Cu) decorated Holey Graphyne (HGY) monolayer for the detection of NH3 gas molecule. The calculations reveal that the NH3 molecule weakly interacts with the pristine HGY surface with an adsorption energy of -0.146eV. The expedited charge transfer and strong orbital hybridization between the NH3 molecule and the decorated TM (except Pd) resulted in the strong adsorption of the NH3 molecules on the TM-decorated system. Among the three metals, it is found that the Sc decorated HGY can be regarded as the potential NH3 sensor owing to its reasonable adsorption energy of -1.49eV, a large charge transfer of 0.113e, and an attainable recovery time of 3.2s at 600K. Furthermore, the stability of the Sc decorated HGY structure at ambient temperature is also validated using the Ab initio Molecular Dynamic simulations. The results of the current study mirror the probable application of 2D HGY-based gas sensors for the detection of ammonia.

show abstract

“…On the other hand, the adsorption of gases on graphyne sheets has received less attention, and to our knowledge, there is no experimental work on this topic. However, theoretical studies have obtained the adsorption energies, preferential adsorption sites, and the change transfer for H and CO on -graphyne 32 . Graphtriyne sheets have also been considered, and the results indicate that single layers of this solid could be used to separate CO and N , while triple layers present high uptake of CO 33 .…”

Section: Introductionmentioning

confidence: 99%

Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain

Oliveira

Borges

Machado

2022

Sci Rep

View full text Add to dashboard Cite

The exceptional properties of two-dimensional (2D) solids have motivated extensive research, which revealed the possibility of controlling many characteristics of these materials through strain. For instance, previous investigations demonstrated that compressive deformation could be used to direct the chemisorption of atomic hydrogen and oxygen. Still, to our knowledge, there is no work detailing how strain affects the adsorption isotherms of 2D materials and the adsorption properties of materials such as the graphynes, which are monolayers composed of sp and sp$$^2$$ 2 carbon atoms. In the present work, we analyze how biaxial tensile deformation changes the adsorption properties of four 2D materials (graphene, $$\alpha $$ α -graphyne, $$\beta $$ β -graphyne, and $$\gamma $$ γ -graphyne). To achieve this, we perform Monte Carlo Grand Canonical calculations to obtain the adsorption isotherms of H$$_2$$ 2 , CO$$_2$$ 2 , and CH$$_4$$ 4 on the monolayers with and without strain. And, to apply the deformation, we carry out Molecular Dynamics simulations. We find a substantial reduction in the amount of gas adsorbed on the monolayers for nearly all gas–solid combinations. This is particularly true for graphene, where 14.5% strain reduces the quantity of H$$_2$$ 2 /CO$$_2$$ 2 /CH$$_4$$ 4 by 44.7/64.1/41.7% at P $$=$$ = 1 atm. To understand the results, we calculate adsorption enthalpies and analyze the gas distribution above the monolayers. We also characterize the mechanical properties of the considered solids under biaxial deformation. Finally, a comparison of pore sizes with the kinetic diameters of various gases suggests applications for the graphynes, with and without strain, in gas separation.

show abstract

Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

Cited by 22 publications

References 29 publications

Graphynes: indispensable nanoporous architectures in carbon flatland

Graphynes: indispensable nanoporous architectures in carbon flatland

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Mechanical and gas adsorption properties of graphene and graphynes under biaxial strain

Contact Info

Product

Resources

About