F-encapsulated B 12 N 12 fullerene as an anode for Li-ion batteries: A theoretical study

Hosseini, Javad; Rastgou, Abdollah; Moradi, Reza

doi:10.1016/j.molliq.2016.11.025

Cited by 36 publications

(12 citation statements)

References 67 publications

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“…Several studies have focused on the potential use of the B 12 N 12 nanocluster in hydrogen storage, Li-ion batteries, drug delivery, and gas sensors [26–33]. Very recently, it was demonstrated that a fluoride-encapsulated B 12 N 12 nanocluster is a promising candidate for anode materials in Li-ion batteries [29]. The hydrogen storage capability of this nanocluster was explored by Jia et al [33] using ab initio molecular orbital theory.…”

Section: Introductionmentioning

confidence: 99%

Selective detection of cyanogen halides by BN nanocluster: a DFT study

et al. 2017

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The electronic sensitivity and adsorption behavior toward cyanogen halides (X–CN; X = F, Cl, and Br) of a B12N12 nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the positive σ-hole on the electronic potential surface of halogens. The X–CN molecules interact somewhat strongly with the boron atoms of the cluster via the N-head, which is accompanied by a large charge transfer from the X–CN to the cluster. The change in enthalpy upon the adsorption process (at room temperature and 1 atm) is about −19.2, −23.4, and −30.5 kJ mol−1 for X = F, Cl, and Br, respectively. The LUMO level of the BN cluster is largely stabilized after the adsorption process, and the HOMO–LUMO gap is significantly decreased. Thus, the electrical conductivity of the cluster is increased, and an electrical signal is generated that can help to detect these molecules. By increasing the atomic number of X, the signal will increase, which makes the sensor selective for cyanogen halides. Also, it was indicated that the B12N12 nanocluster benefits from a short recovery time as a sensor.

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Section: Introductionmentioning

confidence: 99%

Selective detection of cyanogen halides by BN nanocluster: a DFT study

et al. 2017

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“…Finally, in order to calculate the cell voltage (V cell ) the Nernst equation are V cell = −ΔG cell / zF; where F is the Faraday constant (96,500 C/mol) and z is the charge of M + . [68][69][70]…”

Section: Computational Detailsmentioning

confidence: 99%

“…Hosseini et al 73 investigated the performance of B 12 N 12 , and its structurally manipulated forms as anode materials for Li-ion batteries (LIBs) by means of density functional theory calculations. Their results shown that encapsulating a fluoride inside the B 12 N 12 significantly increased the electrochemical cell voltage (…”

Section: C 38 and Si 19 Ge 19 As Anode In Metal-ion Batteriesmentioning

confidence: 99%

“…Hosseini et al 73 Finally, it can be concluded: (1) the halogen adoption of nanostructures increased the V cell of studied metal-ion batteries ca 1.5-2.2 V; (2) the F-doped metal-ion batteries have higher V cell than Cl-and Br-doped metal-ion batteries 0.3 and 0.6 V, respectively; (3) K-F-Si 18 Ge 19 can be proposed as novel metal-ion batteries with highest performance.…”

Section: Halogen Adoption Of C 38 and Si 19 Ge 19mentioning

confidence: 99%

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Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination

Bie¹,

Siddiqui²,

Razavi³

et al. 2018

ACSi

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In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si19Ge19 as anode electrode in metal-ion batteries has higher potential than C38 ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, Vcell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si18Ge19 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.

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“…Hosseini et al [60] investigated the performance of BN nanocage, and its structurally manipulated forms as anode materials for LIBs by means of DFT calculations. They investigated the effects of hydrogenation of the BN nanocage and encapsulation of an anion inside the BN nanocage and potential of the BN nanocage as an anode material for LIBs.…”

Section: Introductionmentioning

confidence: 99%

$$\hbox {C}_{32}\hbox {, Si}_{32}$$ C 32 , Si 32 and $$\hbox {B}_{16}\hbox {N}_{16}$$ B 16 N 16 as anode electrodes of Li-, Na- and K-ion batteries: theoretical examination

et al. 2019

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In this study, the potential of C 32 , Si 32 and B 16 N 16 nanocages as anode electrodes of Li-, Na-and K-ion batteries via density functional theory was investigated. The effects of halogen-adoption of C 32 , Si 32 and B 16 N 16 on potentials of metal-ion batteries were examined. Results showed that B 16 N 16 as an anode electrode in metal-ion batteries has higher potential than C 32 and Si 32. Results illustrated that (i) a K-ion battery has higher cell voltage and higher performance than Li-and Na-ion batteries; (ii) halogen-adoption of nanocages increased the cell voltage of studied metal-ion batteries and (iii) F-adopted metal-ion batteries have higher cell voltage than Cl-and Br-adopted metal-ion batteries. Finally, F-B 15 N 16 as an anode electrode in K-ion batteries has the highest performance and it can be proposed as novel metal-ion batteries.

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F-encapsulated B 12 N 12 fullerene as an anode for Li-ion batteries: A theoretical study

Cited by 36 publications

References 67 publications

Selective detection of cyanogen halides by BN nanocluster: a DFT study

Selective detection of cyanogen halides by BN nanocluster: a DFT study

Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination

$$\hbox {C}_{32}\hbox {, Si}_{32}$$ C 32 , Si 32 and $$\hbox {B}_{16}\hbox {N}_{16}$$ B 16 N 16 as anode electrodes of Li-, Na- and K-ion batteries: theoretical examination

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