A computational study of Na behavior on graphene

Malyi, Oleksandr I.; Sopiha, Kostiantyn V.; Kulish, Vladimir; Tan, Teck Leong; Manzhos, Sergei; Persson, Clas

doi:10.1016/j.apsusc.2015.01.236

Cited by 95 publications

(62 citation statements)

References 61 publications

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“…Therefore, the achievable capacity limit is determined at the position x of the minimum in the ∆E f curves [31]. The ∆E f curve of A/Na/A is with a minimum at x = 2, corresponding to a stable compound, Na 2 C 36 , with a specific capacity of 123.97 mAh/g, and the rate of Na:C = 1:18 is smaller than Li in the BLG (Li:C = 1:12) [22]. As shown in Fig.…”

Section: Voltage Of Adsorption and Intercalationmentioning

confidence: 99%

“…What's more, Denis et al [19] studied the interaction energies of the alkaline-earth atoms Be, Mg and Ca with carbon surface using the benzene and the larger aromatic models (coronene, circumcoronene and graphene) by CCSD(T), DFT and MP2 methods. Pioneer research demonstrated that Na was energetically unstable to adsorb on the surface of pristine monolayer graphene and the presence of defects and chemical doping enhanced the Na storage [21][22][23]. Bilayer graphene (BLG) as a gapless semiconductor is similar to the monolayer and has widespread potential applications in various fields [24].…”

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confidence: 99%

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Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Yang

Tang

et al. 2016

Theor Chem Acc

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Section: Voltage Of Adsorption and Intercalationmentioning

confidence: 99%

mentioning

confidence: 99%

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Yang

Tang

et al. 2016

Theor Chem Acc

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“…Additionally, many studies do not include vdW force corrections that often yield lower binding energies and migration barriers. Malyi et al [80] showed through computational analysis that 1) graphene is not an attractive anode for NIBs, 2) Na-Na interaction plays an important role in Na diffusion, and 3) defects can improve Na storage significantly. Density functional theory (DFT) analysis of pristine graphene showed that: Na atoms have a tendency to adsorb on H adsorption sites, the electron density around the Na atoms is effectively reduced, and increasing Na concentration during sodiation results in strong Na-Na interactions that directly impact the electrochemical performance.…”

Section: Negative Electrode Materialsmentioning

confidence: 99%

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

2015

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to develop and install renewable energy harvesting technologies [3]. However, their successful implementation will be dependent on reliable and robust storage devices since harvesting solar and wind energy is inherently intermittent and the majority of consumption targets cannot be readily tethered to the grid.As energy storage devices, batteries possess high portability, high energy density, high Coulombic efficiency, and long cycle life. They are ideal power sources for portable devices, automobiles, and backup power supplies; accordingly, batteries power nearly all of our mobile electronics and are used to improve the efficiency of hybrid electric vehicles [4,5]. Unfortunately, considerable improvements in performance are still required in order to meet the demands of advanced portable devices and achieve energy sustainability (e.g., through smart grid and electric vehicle technologies) [6]. These enduring needs have driven intensive research investments. While efforts have been successful, there is still significant room for improvement regarding the development and understanding of electrode materials [7]. The overall capacity and potential cycling window of many electrode materials are limited to prevent degradation over long term cycling. In addition to exploring new electrode materials, there have been strong efforts to improve those that are already utilized. Expense reduction is a priority as approximately 23% and 8% of the overall battery pack costs stem from the respective cathode and anode active materials alone [8].An alkali-ion battery consists of several electrochemical cells connected in parallel and/or in series to provide a designated current or voltage. Each electrochemical cell has two electrodes separated by an electrolyte that is electrically insulating but ionically conductive. During discharge, when the alkali-ion battery operates as a galvanic cell, alkali ions exit the negative electrode (typically carbon) and insert themselves into the positive electrode while electronsThe need for economical and sustainable energy storage drives battery research today. While Li-ion batteries are the most mature technology, scalable electrochemical energy storage applications benefit from reductions in cost and improved safety. Sodium-and magnesium-ion batteries are two technologies that may prove to be viable alternatives. Both metals are cheaper and more abundant than Li, and have better safety characteristics, while divalent magnesium has the added bonus of passing twice as much charge per atom. On the other hand, both are still emerging fields of research with challenges to overcome. For example, electrodes incorporating Na + are often pulverized under the repeated strain of shuttling the relatively large ion, while insertion and transport of Mg 2+ is often kinetically slow, which stems from larger electrostatic forces. This review provides an overview of cathode and anode materials for sodium-ion batteries, and a comprehensive summary of research on cathodes for magnesium-ion batteries. In additi...

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“…After the inclusion of Grimme dispersion correction with the parameters tuned as described below, the lattice constant of cg-N becomes 3.80 Å and the destabilization vs. α-N2, 1.24 eV/atom. That adding the Grimme correction makes the relative energy of cg-N worse is not surprising given the facts that by design we calibrated the basis on non-vdW systems and that due to different interatomic separations in different phases, values from different parts of the Grimme potential curve are used [47]. [48] are also given for α, β, and γ phases.…”

Section: Tuning Of Dft Parametersmentioning

confidence: 99%

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

2015

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Abstract:We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg) nitrogen and molecular (vdW-bound) N8 crystals. Among several tested parametrizations of N-N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D) setup (atom-centered basis parameters and Grimme dispersion parameters) tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

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A computational study of Na behavior on graphene

Cited by 95 publications

References 61 publications

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

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