2020
DOI: 10.1021/acs.jpcc.0c01216
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Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries

Abstract: Two-dimensional nanoporous graphene (NPG) with uniformly distributed nanopores has been synthesized recently and shown remarkable electronic, mechanical, thermal, and optical properties with potential applications in several fields [Science 360, 199 (2018)]. Here, we explore the potential application of NPG as an anode material for Li, Na, K, Mg and Ca ion batteries. We use density functional theory calculations to study structural properties, defect formation energies, metal binding energies, charge analysis,… Show more

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Cited by 33 publications
(25 citation statements)
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References 61 publications
(97 reference statements)
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“…The pores are made of two benzene rings and they became terminated with hydrogen atoms. Also, the bond lengths between C-C and C-H are 1.38-1.43 and 1.09 Å, respectively, and they are consistent with previous works [48,49].…”
Section: A Structural and Electronic Propertiessupporting
confidence: 91%
See 1 more Smart Citation
“…The pores are made of two benzene rings and they became terminated with hydrogen atoms. Also, the bond lengths between C-C and C-H are 1.38-1.43 and 1.09 Å, respectively, and they are consistent with previous works [48,49].…”
Section: A Structural and Electronic Propertiessupporting
confidence: 91%
“…It is evident that it has a direct band gap of 0.65 eV at the point. The computed band gap is in good agreement with previously investigated works [38,[48][49][50]. This band of the HG structure depends on the thickness of the interconnects, which is clearly governed by the nanoribbon width.…”
Section: A Structural and Electronic Propertiessupporting
confidence: 89%
“…Figure 1 shows the top and side view of HG structure which shows the planar structure. Also, we have calculated the bond length between C-C and C-H are 1.38 to 1.43 Å and 1.09 Å which is good consistent with previous work [46,47].…”
Section: A Structural and Electronic Propertiessupporting
confidence: 91%
“…There is no contribution from the hydrogen S-orbitals also appears in VBM and CBM region. The computed band gap is good consistent with previously investigated work [32,[46][47][48]. As per we know PBE generally underestimates the band gap of materials hence to find the more accurate electronic band structure, we use hybrid functional HSE06, which involves 25% of Fock exchange (clearify this).…”
Section: A Structural and Electronic Propertiessupporting
confidence: 84%
“…Previously, we have studied defects on the basal plane (using graphene as a model for this structural motif), cylindrical pores (using carbon nanotubes as a model for curved motifs), and planar graphitic pores (using bilayer graphite as a model for the graphitic stacks with varying interlayer distances). [7,21,[32][33][34][35] In this paper, we consider more complex HC models, to include the effect of edges, curvature, and strain on the defect formation. These models are based on the reconstructed graphite (10)(11) surface, which we have employed previously to study metal binding at the transition from curved to planar carbon morphologies.…”
Section: Introductionmentioning
confidence: 99%