First-principles calculations of stability of graphene-like BC3 monolayer and its high-performance potassium storage

Zhao, Lingyan; Yi, Li; Zhou, Guangyao; Lei, Shulai; Tan, Jinli; Lin, Liangxu; Wang, Jiajun

doi:10.1016/j.cclet.2020.07.016

Cited by 41 publications

(31 citation statements)

References 63 publications

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“…We note however that the variation of adsorption energies over different adsorption sites, which is the smallest (≃0.13 eV) for K, larger (≃0.2 eV) for Na and the largest (≃0.5 eV) for Li, is in perfect agreement between our study and the study by Zhao et al [ 5 ] (see Figure 5 therein). This may be due to the fact that systematic errors potentially present in calculations of adsorption energies by this or that method are practically cancelled in the estimation of “barrier heights” between adsorption sites.…”

Section: Pristine Bc3 and Adsorption Of Alkali Metals On Itsupporting

confidence: 92%

“…The works aimed at the study of alkali metal adsorption on BC 3 from first principles are not numerous. Understandably, the possible adsorption sites probed in previous works (notably Zhao et al [ 5 ] are over the center of one or another hexagon, over the CC or CB bonds, or over the one or the other atom species. Zhao et al argued (with respect to Li, Na, and K on BC 3 , which we could confirm, see the following text), that only three of these sites, over the both hexagons and atop a boron atom, emerge as local energy minima for adsorption.…”

Section: Pristine Bc3 and Adsorption Of Alkali Metals On Itmentioning

confidence: 97%

“…[ 4 ] These lines of research brought about recent works of first‐principles simulation, aimed at functionalization of this material with adsorbed alkali metal atoms. Zhao et al [ 5 ] probed different placements of Li, Na, and K atoms over different sites of BC 3 , compared the corresponding adsorption energies, and traced the energy profiles across the barriers between adjacent adsorption sites. They used the VASP package on 3 × 3 supercells (of primitive cells with 2 formula units) and generalized gradient approximation for the exchange‐correlation after the prescription of Perdew–Burke–Erznerhof (GGA‐PBE).…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Zhour

Postnikov

2021

Physica Status Solidi (b)

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First‐principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of either Na or K species) on the monolayer of boron carbide BC3. The energy of single‐atom adsorption over the center of C6 ring, the center of C4B2 hexagon, and over a boron atom are preliminarily estimated, the effect of applying the Grimme D2 correction on the adsorption characteristics is evaluated, and the comparison of these results with available data is discussed. The interaction of two identical Na or K atoms adsorbed at close enough distances (less than ≃10 Å) is negligible if the adsorption occurs at the opposite sides of the BC3 layer, but creates a steep repulsive potential at distances less than ≃8 Å if both atoms are adsorbed on the same side of the monolayer. Relaxation patterns resulting from the two K atoms being trapped at adjacent adsorption sites in the lattice are explained. The results suggest that the density of adsorbed K atoms on BC3 can be interestingly high.

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Section: Pristine Bc3 and Adsorption Of Alkali Metals On Itsupporting

confidence: 92%

Section: Pristine Bc3 and Adsorption Of Alkali Metals On Itmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Zhour

Postnikov

2021

Physica Status Solidi (b)

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“…In electrochemical energy storage, the corrugation and strained structures of 2D materials have been shown to enhance chemical activity, binding strength and the solventaccessible surface area. [47,[131][132][133][134][135][136] These structural asymmetries give the improved binding ability through the local polarization of electronic states and a higher DOS around the Fermi level, which means that local chemical potential is enhanced at curvatures. [47,137,138] Similar phenomena have been observed in 2D MoS 2 sheets when a tensile strain is used to introduce electronic states close to the Fermi level.…”

Section: Wrinkles and Corrugationsmentioning

confidence: 99%

Engineering Carbon Materials for Electrochemical Oxygen Reduction Reactions

Lin

Miao

Wallace

et al. 2021

Advanced Energy Materials

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exchange membrane fuel cells (PEMFCs) and metal-air batteries, the ORR starts from the adsorption of O 2 molecules at the cathode, electrochemical activation of the OO bond, and then the formation of O-containing groups such as OOH*, O*, and OH*. In this way, O 2 is reduced by the electrons (Figure 1a). [4] The efficiency of these energy devices is usually determined by that of the ORR process. However, the strong bond energy of OO (498 kJ mol −1 ) means that the ORR at the electrode is not easy, especially compared to the hydrogen oxidation reaction (HOR: H 2 →2H + + 2e − ) at the anode of hydrogen-oxygen fuel cells (Figure 1a). Improvement of OO bond activation and cleavage with catalysts is therefore highly important in developing efficient energy storage and conversion systems as well as fast and efficient chemical production techniques.Nevertheless, in industry, the most common ORR catalysts are still Pt-based materials, which are prohibitively expensive for wider application (Figure 1b). [5] There is a pressing need to explore alternative electrocatalysts that are cheap and stable. Significant efforts have been made to develop alternative materials (e.g., transition metal oxides, alloys, metal-organic frameworks/MOFs, single atom catalyst) and investigate their catalytic mechanisms, [6][7][8][9][10][11][12] but challenges remain. In 2009, Dai's group reported using doped carbon nanotubes (CNTs) to catalyze ORR that exhibited better catalytic efficiency than commercial Pt/C electrodes in alkaline media. [13] It should be noted that, in alkaline media, the hydroxide conducting polymeric membranes (e.g., in anion exchange membrane fuel cells) are unstable and have poor resistance to CO 2 , while the overpotentials for hydrogen oxidation are also high. [14][15][16] Compared to metal-based catalysts, carbon materials have significant merits of outstanding anti-corrosion performance and electrochemical durability, as well as the possibility of low-cost manufacture. This combination means that carbon materials are seen as highly promising candidates to replace precious metals as ORR. In the years following Dai's pioneering work, various other doped carbon materials were further developed and their catalytic mechanisms investigated. [17][18][19][20][21][22] Some more recent studies explored this further and suggested that active intrinsic carbon structural defects are associated with efficient ORR catalysis (Figure 2b). [23][24][25][26] Although great progress has been achieved on this topic, the origin and mechanism of the ORR activity are still not fully clear. Beyond the catalytic activity, no pattern has been established in the selectivityThe electrochemical oxygen reduction reaction (ORR) is the key energy conversion reaction involved in fuel cells, metal-air batteries, and hydrogen peroxide production. Proliferation and improvement of the ORR requires wider use of new and existing high performance catalysts; unfortunately, most of these are still based on precious metals and become uneconomical in massuse ...

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“…A similar phenomenon was also described in other reports on the adsorption of K + , Li + and organic electrolytes. [105,181,[184][185][186][187][188][189][190][191] In 2016, Pint et al demonstrated that the K + storage capacity on few-layered graphene was enhanced from 278 to 350 mAh g −1 upon N doping, which Figure 6. a) A schematic showing Na adsorption and diffusion on defected and nondefected graphene with and without N-doping.…”

Section: Chemical Doping and Functionalizationmentioning

confidence: 99%

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

Lin

Chen

Liu

et al. 2020

Advanced Energy Materials

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Figure 1. a) The Ragone plots showing specific power against specific energy of traditional supercapacitors and electrochemical batteries. The arrows show the trends toward greater specific power for batteries and specific energy for supercapacitors. The time constant represents the charge/discharge rate. LTO: lithium titanium oxide. Reproduced with permission. [4] Copyright 2020, Springer Nature. b) Carrier mobility of some 2D materials. [41-53] c) A schematic diagram showing graphene nanoribbon with armchair and zigzag edges. The-C-OH and-CH terminated zigzag edges have similar band structure, while the-CH 2 , C=O, and C 2 O terminated zigzag edges are all metallic. d) Comparison of the areal capacitance values between graphene plane, armchair, and zigzag edges, with and without considering the SASA. e) A schematic diagram showing the synthesis route of full zigzag graphene nanoribbon. The U-shaped monomer 1 and the monomer 1a were designed for the synthesis. Reproduced with permission. [60] Copyright 2016, Springer Nature. f,g) High-resolution transmission electron microscopy (HRTEM) images of activated graphene sheets with f) wrinkled surface and g) pentagon-heptagon structure. Reproduced with permission.

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First-principles calculations of stability of graphene-like BC3 monolayer and its high-performance potassium storage

Cited by 41 publications

References 63 publications

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Engineering Carbon Materials for Electrochemical Oxygen Reduction Reactions

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

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First-principles calculations of stability of graphene-like BC3 monolayer and its high-performance potassium storage

Cited by 41 publications

References 63 publications

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC3 Monolayer

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC3 Monolayer

Engineering Carbon Materials for Electrochemical Oxygen Reduction Reactions

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

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Product

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Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC₃ Monolayer