C2H2M (M = Ti, Li) complex: A possible hydrogen storage material

Kalamse, Vijayanand; Wadnerkar, Nitin; Deshmukh, Amol; Chaudhari, Ajay

doi:10.1016/j.ijhydene.2011.05.061

Cited by 39 publications

(12 citation statements)

References 26 publications

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“…7. The calculated Gibbs free energy correction at 298.15 K and 1 atm is up to 0.42 eV for total energy, which is larger than that of C 2 H 2 Ti (0.30 eV) [33]. So, we emphasize the importance of Gibbs free energy correction for accurate evaluation of H 2 adsorption once again.…”

Section: Resultsmentioning

confidence: 69%

“…Previously, computational investigations of hydrogen adsorptions on C 2 H 2 M (M]Li, Ti, Ni) [32e34] have been reported. C 2 H 2 Li complex was not suitable for ideal hydrogen storage even at a very low temperature (50 K) [33]; C 2 H 2 Ni could only adsorb maximum of two H 2 molecules with average binding energy of 1.18 eV/H 2 , then the molecules were remained strongly bound to the organometallic complex even at 600 K [34]; Both Tieh 2 e(C 2 H 2 ) and HC^CeTiH could adsorb six H 2 molecules below temperatures 315 K and 275 K, respectively [32]. Unfortunately, dimers could form in case of C 2 H 2 Ti and C 2 H 2 Ni complexes [32,34], and the hydrogen storage capacities were substantially reduced from 14.06 wt% to 7.56 wt% and from 4.54 wt% to 3.45 wt%, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Computational investigation of hydrogen storage on scandium–acetylene system

Jia

2015

International Journal of Hydrogen Energy

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Section: Resultsmentioning

confidence: 69%

Section: Introductionmentioning

confidence: 99%

Computational investigation of hydrogen storage on scandium–acetylene system

Jia

2015

International Journal of Hydrogen Energy

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“…57 Natural Bond Orbital (NBO) analysis 58 was used to characterize the charge transfer on the surface. The nal structure obtained from the optimized geometries of the adsorbate with Zn 18 O 17 :N was chosen as the initial geometry for the ADMPMD run.…”

Section: Computational Detailsmentioning

confidence: 99%

Methanol formation by catalytic hydrogenation of CO₂on a nitrogen doped zinc oxide surface: an evaluative study on the mechanistic pathway by density functional theory

2015

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An investigation of the nature of adsorption of H 2 O and CO 2 on a nitrogen doped zinc oxide cluster surface and the resultant reaction between them has been performed using hybrid density functional theory (DFT) calculations at the B3LYP level of theory in a vacuum. The stable chemisorption modes of CO 2 and H 2 O on metal, oxygen and nitrogen sites were examined. The calculated adsorption energies reveal that the formation of CO 2 À attached to N is the most favorable process for CO 2 on the Zn 18 O 17 :N cluster surface, with a binding energy of À1.86 eV. The water molecule spontaneously dissociates on the same surface to produce chemisorbed H* and *OH with an interaction energy of À0.77 eV. The model calculations rationalize the hydrogenation of CO 2 by H 2 generated from H 2 O on the cluster surface.Thermodynamically favorable reaction pathways for the formation of methanol on the catalytic surface in a vacuum were proposed. Among the three pathways, methanol formation follows the carbamate route. The carbamate formed undergoes hydrogenation to generate COOH* units, followed by its exothermic decomposition to *CO attached to N and *OH. Further hydrogenation of CO ultimately yields methanol. All of the above steps were computationally evaluated.

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“…Jonca et al have used organometallic route for synthesis of ZnO nanoparticles for CO, C 3 H 8 , and NH 3 gas sensing . Organometallic complexes are also used for hydrogen storage …”

Section: Introductionmentioning

confidence: 99%

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

Ingale

Konda

Chaudhari

2018

Int J of Quantum Chemistry

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Gas sensing study of C2H4Li complex toward oxides viz. CO, CO2, NO, NO2, SO, and SO2 gas molecules has been carried out using ab initio method. Different possible configurations of gas molecule adsorption on C2H4Li complex are considered. The structural parameters of most stable configuration of gas molecule adsorbed complexes are thoroughly analysed. Electronic properties are studied using total density of states (DOS) plot. Charge transferred between the gas molecule and the substrate is studied using NBO charge analysis. Gas sensing of all the six gas molecules is possible at ambient conditions. Atom centred density matrix propagation (ADMP) molecular dynamics simulations confirmed that all the gas molecules remain adsorbed on C2H4Li complex at room temperature during the simulation. This study suggests that the C2H4Li complex acts as a novel gas sensing material for CO, CO2, NO, NO2, SO, and SO2 gas molecules at ambient conditions, below room temperature as well as at high pressure.

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C2H2M (M = Ti, Li) complex: A possible hydrogen storage material

Cited by 39 publications

References 26 publications

Computational investigation of hydrogen storage on scandium–acetylene system

Computational investigation of hydrogen storage on scandium–acetylene system

Methanol formation by catalytic hydrogenation of CO₂on a nitrogen doped zinc oxide surface: an evaluative study on the mechanistic pathway by density functional theory

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

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C2H2M (M = Ti, Li) complex: A possible hydrogen storage material

Cited by 39 publications

References 26 publications

Computational investigation of hydrogen storage on scandium–acetylene system

Computational investigation of hydrogen storage on scandium–acetylene system

Methanol formation by catalytic hydrogenation of CO2on a nitrogen doped zinc oxide surface: an evaluative study on the mechanistic pathway by density functional theory

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

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Methanol formation by catalytic hydrogenation of CO₂on a nitrogen doped zinc oxide surface: an evaluative study on the mechanistic pathway by density functional theory