F−, Cl−, Li+ and Na+ adsorption on AlN nanotube surface: A DFT study

Samadizadeh, Marjaneh; Rastegar, Somayeh F.; Peyghan, Ali Ahmadi

doi:10.1016/j.physe.2015.01.021

Cited by 81 publications

(11 citation statements)

References 41 publications

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“…Quantum mechanically, the interaction between two reactants will happen for the reason that of interaction of frontier molecular orbitals [24,25]. The category of interaction between sensor and analyte can be best explained by using the concept of HOMO and LUMO energies.…”

Section: Homo-lumo Orbital Analysismentioning

confidence: 99%

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Rad

Nasimi

Jafari

et al. 2015

Sensors and Actuators B: Chemical

118

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Section: Homo-lumo Orbital Analysismentioning

confidence: 99%

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Rad

Nasimi

Jafari

et al. 2015

Sensors and Actuators B: Chemical

118

View full text Add to dashboard Cite

“…Quantum chemically, the interaction between two reactants takes place because of interaction of frontier molecular orbitals [51,52]. As mentioned before the type of interaction between SO x and 3PT can be explained in terms of HOMO and LUMO energies.…”

Section: Orbital Analysismentioning

confidence: 98%

Interaction of SO2 and SO3 on terthiophene (as a model of polythiophene gas sensor): DFT calculations

Rad

Valipour

Gholizade

et al. 2015

Chemical Physics Letters

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“…Their results showed that Sidoped tube detected its presence because of the drastic increase of the electrical conductivity of the tube. Peyghan et al 72 investigated the adsorption of two anions (F and Cl) and two cations (Li and Na) on the surface of aluminum nitride nanotubes (AlNNTs) by density functional theory. Their results showed that adsorption of anions may facilitate the electron emission from the AlNNT surface by reducing the work function due to the charge transfer occurs from the anions to the tube.…”

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

confidence: 99%

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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F−, Cl−, Li+ and Na+ adsorption on AlN nanotube surface: A DFT study

Cited by 81 publications

References 41 publications

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Interaction of SO2 and SO3 on terthiophene (as a model of polythiophene gas sensor): DFT calculations

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

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