Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet

Sangavi, S.; Nachimuthu, Santhanamoorthi; Vijayakumar, S.

doi:10.1080/00268976.2018.1523480

Cited by 25 publications

(16 citation statements)

References 53 publications

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“…The K + ion preferred to interact at the N site of the PS rather than the H and P site because of the low electrostatic interactions between the metal ion and the PS which in turn is because of the decrease in charge density due to the increase in the atomic size of the metal ion. , This affinity has contributed to their application in crop yield, artificial ion channels, and ionophores. ,, From Table , the adsorption energy for the K + ion is found to be −55.9 kcal/mol and the distance between the nearest atom on the PS and K + ion is observed to be 2.882 Å. On being compared with the adsorption of the K + ion on graphene derivatives, the material PS under study shows similar results to those of the defected graphene sheet with an adsorption energy of −51.4 kcal/mol . At the same time, the adsorption energy of the K + ion on pristine graphene is found to be −17.9 kcal/mol, which is much lower compared to our findings on the PS surface.…”

Section: Resultsmentioning

confidence: 99%

Quantum Chemical Support on the Two-Dimensional Assembly of Porphyrin Rings in the Application of Energy-Storage Devices

Suresh

Vijayakumar

2020

J. Phys. Chem. C

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Metal-ion batteries are the revolutionary gadgets of the present decade which still need improvement in efficiency and stability. Porphyrin, a common organic molecule, is considered in the present study for applications in solid-state physics. The organic molecule is covalently bonded to form a two-dimensional (2-D) sheet of covalent organic frameworks (COFs), and the stability and nature of the material are studied using density functional theory. We have investigated a 2-D sheet of porphyrin as an adsorbent for alkali metal ions, viz., Li + , Na + , and K + , using first principles study to be used as an electrode in batteries. The counterpoise method employed to investigate the adsorption of alkali metals at different sites of the porphyrin sheet (PS) shows that the Li + ion has strong affinity toward the sheet at the N site with a maximum energy of 109.9 kcal/mol and that the ability of absorbing Li clusters is much higher than that of individual Li + ions. The decrease in the highest occupied molecular orbital−lowest unoccupied molecular orbital gap confirms the strong affinity of alkali metals with the PS. The electron density difference plot establishes the charge accumulation and depletion on the PS when it interacts with alkali metals. The study detailed in the present manuscript strongly recommends porphyrin COFs as an electrode material for battery applications.

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Section: Resultsmentioning

confidence: 99%

Quantum Chemical Support on the Two-Dimensional Assembly of Porphyrin Rings in the Application of Energy-Storage Devices

Suresh

Vijayakumar

2020

J. Phys. Chem. C

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“…It is noticed that by comparing the obtained bond length results, the bond length of Li atom/ion adsorbed on BC 3 monolayer is smaller than Na atom/ion adsorbed on BC 3 monolayer. This is because of Li atom/ion having the smaller ionic radius than Na atom/ion [28]. In the case of Na atom adsorbed on Pure and Silicon doped BC 3 monolayer, the Q t value is around 0.57.…”

Section: Adsorption Of Na/na + On Pure and Silicon Doped Bc 3 Monomentioning

confidence: 94%

“…In Pure and Silicon doped BC 3 monolayer, the adsorption of Li atom and Li + is positioned above the hollow site. This site reported to be the most suitable position than the top and bridge sites [28], [29]. The distance between Li atom/ion and Pure and distance between Li atom/ion and Silicon doped BC 3 monolayers are listed in Table 2.…”

Section: B Adsorption Of Li/li + On Pure and Silicon Doped Bc 3 Monomentioning

confidence: 96%

“…But in the case of Li + adsorbed on Pure and Silicon doped BC 3 monolayer, the Q t value is only 0.61, -0.69 respectively. Earlier, Sangavi et al have studied the adsorption of Li ions on Pure and defected graphene monolayers [28]. They calculated the distance between Li + and Pure graphene monolayer as 2.27 Å with the adsorption energy value of -2.4 eV.…”

Section: Fig 4 Top and Side Views For The Optimized Structures Ofmentioning

confidence: 99%

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Pure and Silicon Doped Boron Carbide (BC3) Monolayer as Electrode Material for Li and Na-Ion Batteries - A DFT Examination

2019

IJITEE

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In this work, density functional theory calculations are performed to study Pure and Silicon doped boron carbide (BC3 ) as electrode material for alkali metal batteries. The structures of Pure and Silicon doped boron carbide (BC3 ) monolayer have been optimized using M06-2X/6-31+G*. Our calculations show that, the energy gap of BC3 is significantly reduced due to doping with Si. The adsorption of Li/Li+ and Na/Na+ on pure and Silicon doped BC3 are also investigated. Our adsorption energy calculations indicate that the Li/Na atom adsorbed on Pure and Silicon doped BC3 having high adsorption energy than Li/Na ion adsorbed on Pure and Silicon doped BC3 . This is because of the smaller charge transfer in Li/Na ion adsorbed on monolayer compared to Li/Na atom adsorbed on monolayer. The calculated specific capacity values for Li+ adsorbed on Pure and Silicon doped BC3 are 215.77 mAh/g and 207.89 mAh/g while the Na+ adsorbed BC3 has specific capacity value to be 208.34 mAh/g and 200.98 mAh/g respectively. Since, Li+ adsorbed on BC3 has high Cp values than Na+ adsorbed on BC3 , which shows that Li+ is suitable for charge storage application than Na+ .

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“…The stable site of adsorption of Li and K on graphene has been reported as the hollow site, in which the adatoms are placed in the center of the hexagons of the graphene lattice [18,19,20]. In this configuration there is a higher coordination and lower charge density, so they can be accommodated closer to the surface, in comparison with other Li(K)-graphene…”

Section: Introductionmentioning

confidence: 99%

Transport properties of graphene in proximity with alkali metals

Peralta

Vaca-Chanatasig

Vera-Nieto

et al. 2022

J. Phys.: Conf. Ser.

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In this work, we propose the analysis of the electronic and transport properties of graphene decorated with Lithium and Potassium adatoms. We will study two inequivalent metal adsorption sites: the Top site, on top of a carbon atom of one sub-lattice of graphene; and the Hollow site, in the middle of a C6-unit. With this end, we will use an analytical Tight Binding Model, for graphene with adsorbate atoms of lithium and potassium, for the two different adsorption positions. Then, we use the Green’s function equation of motion method to calculate the corresponding band structures and density of states, and numerical calculations for the conductance are performed with the quantum transport simulation package of python (Kwant). We find that the bands are down shifted with respect to pristine graphene, indicating a doping with electrons. For the Top case, the AB symmetry breaking produced in this configuration, generates small bandgaps of approximately 170 meV for potassium and 220 meV for lithium. Finally, the conductance is shifted in energy in the same way as the bands, preserving its growing rate with the absolute value of the energy as for pristine graphene.

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Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet

Cited by 25 publications

References 53 publications

Quantum Chemical Support on the Two-Dimensional Assembly of Porphyrin Rings in the Application of Energy-Storage Devices

Quantum Chemical Support on the Two-Dimensional Assembly of Porphyrin Rings in the Application of Energy-Storage Devices

Pure and Silicon Doped Boron Carbide (BC3) Monolayer as Electrode Material for Li and Na-Ion Batteries - A DFT Examination

Transport properties of graphene in proximity with alkali metals

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