Adsorption of Sodium on Doped Graphene: A vdW-DF Study

Ullah, Saif; Pablo, A. Denis; Sato, F.

doi:10.2174/2452273202666180517101215

Cited by 8 publications

(7 citation statements)

References 80 publications

(94 reference statements)

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“…Another fear is that Li will become priceless in the near future due to its non‐abundant resources . Luckily, Li can be replaced with the more abundant sodium (Na) and potassium (K) due to the matching electrochemical setup . These pleasant alternatives, however, become impractical due to the larger radii of Na and K when it comes to the choice of anode material.…”

Section: Introductionmentioning

confidence: 99%

“…These pleasant alternatives, however, become impractical due to the larger radii of Na and K when it comes to the choice of anode material. For this reason, the Na storage capacity of graphite is no more than 35 mAh/g . In this regard, the practical applications of alkali‐based batteries strongly depend on the efficient anode material and, consequently, the exploration of an appropriate anode material becomes a hot subject.…”

Section: Introductionmentioning

confidence: 99%

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Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Ullah

Denis

Sato

2019

Int J of Quantum Chemistry

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We investigate, by means of first-principles density functional theory (DFT) calculation, the possibility of using hexagonal boron-arsenide (h-BAs) as an anode material for alkali-based batteries. We show that the adsorption strength of alkali atoms (Li, Na, and K) on h-BAs in comparison with graphene and other related materials changes a little as a function of alkali atom concentration. When the separation between alkali atoms and h-BAs is less than the critical distance of~5 Å, the adsorption energy abruptly increases showing fast adsorption without an energy barrier. Furthermore, the low energy barriers of 0.322, 0.187, and 0.0.095 eV for Li, Na, and K, respectively, ensure the fast ionic diffusivities for all the three alkali atoms. Additionally, the addition of these alkali atoms transforms the electronic properties of h-BAs from semiconducting to metallic, resulting in improved electronic conductivities. Most interestingly, the excellent storage capacities of h-BAs (~626 mAh/g) for alkali atoms make it a material of similar caliber to that of other popular anode materials. Finally, the average open circuit voltages are calculated and found to be in the desired range. In short, h-BAs possess every quality that is crucial for an anode material and thus it is interesting to see h-BAs in alkali-based battery technologies. K E Y W O R D Salkali-based batteries, DFT, h-BAs, OCVs, storage capacities

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Ullah

Denis

Sato

2019

Int J of Quantum Chemistry

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“…Finally, the K storage capacities of Ti 3 C 2 , GeS, and Mo 2 C are limited to 192, 256, and 263 mAh/g, respectively. Furthermore, the Li/Na storage capacities of Be doped and Be‐B DDG are 2303.3/1005.7 mAh/g and 2334/1012 mAh/g, respectively . These exceptional storage capacities suggest that BeN DDG can compete with any of the available anode material and thus demand for its early synthesis.…”

Section: Resultsmentioning

confidence: 99%

“…Subsequently, the secondary‐battery technology becomes one of the best alternatives for energy storage without affecting the mother‐nature. The first commercialized lithium‐ion battery (LIB) introduced in 1991, thanks to SONY, gained monumental attention due to its broad applications range . However, the population growth and the scarcity of Li (22 ppm in the earth crust) are the challenges to meet the global energy demand .…”

Section: Introductionmentioning

confidence: 99%

“…In addition to this, the storage capacity of the well‐known graphite‐based anode material in LIBs is ~372 mAh/g, which is not sufficient from the practical point of view . Fortunately, sodium (Na) and potassium (K) can address the former issue due to their abundance (Na = 25 670 ppm, and K = 28 650 ppm) and the same electrochemical procedure as that of LIBs . Unfortunately, due to the bigger size of Na/K, the quest of the efficient anode material is the prime barrier.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

Ullah

Denis

Sato

2019

Int J of Quantum Chemistry

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We employ first‐principles DFT calculations to explore the potential use of BeN dual doped graphene (DDG) as an anode material for alkali‐based batteries. The introduction of BeN in graphene raise the adsorption of Li, Na, and K by 1.37 eV (2.23 times), 1.23 eV (2.83 times), and 1.14 eV (2.14 times), respectively. Furthermore, BeN DDG offers a modest energy barrier for alkali atoms studied. Moreover, the alkali atoms have good chemistry with Be and the interaction strength decreases during the migration toward N. Most importantly, the exceptional storage capacity of BeN DDG for Li (~2255 mAh/g), Na (~996 mAh/g), and K (~747 mAh/g) makes it a highly desirable anode material. Additionally, the average open circuit voltage offered for Li (0.66 V), Na (0.33 V), and (K = 1.10 V) is found to be in excellent range. All these outstanding properties provide the possibility of using BeN DDG in future alkali‐based batteries.

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Adsorption Mechanism and High‐Performance Metal‐Ion Batteries Anode Material for Semimetal Carbon Honeycomb

Zhang

Wang

Luo

2020

Physica Status Solidi (a)

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Herein, first‐principles calculations are used to investigate the potential application of semimetal carbon honeycomb (Cmcm‐CHC) as an anode material for Li‐/Na‐ion batteries. It is found that the adsorption energies of Li and Na are about −1.55 and −0.51 eV, respectively, which is large enough for its stability during the lithiation process. The high theoretical capacity is 558/310 mA h g−1 for the Li‐/Na‐ion batteries, which is larger than that of commercial graphite (372 mA h g−1) for Li‐ion batteries. More excitingly, the diffusion barrier is only 20.6/1.1 meV for Li‐/Na‐ion batteries, which is lower than most of other 3D carbon base materials. This founding indicates that the charge–discharge time can be reduced as an anode material showing the advantages of Cmcm‐CHC as the anode material. Moreover, the strain effect on the diffusion barrier is investigated. It is found that both the interlayer slab space and environment dependent on the diffusion barrier. In addition, the space effect also plays a crucial role in the adsorption capacity in 3D carbon materials. These outstanding properties make Cmcm‐CHC a highly versatile material for innovative applications in metal‐ion batteries.

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Adsorption of Sodium on Doped Graphene: A vdW-DF Study

Cited by 8 publications

References 80 publications

Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

Adsorption Mechanism and High‐Performance Metal‐Ion Batteries Anode Material for Semimetal Carbon Honeycomb

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