A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster

Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi

doi:10.1016/j.ijhydene.2020.02.110

Cited by 22 publications

(5 citation statements)

References 89 publications

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“…Using the B3LYP hybrid formalism method, which also consists of the exchange and correlation impacts, geometry optimization and energy calculations were carried out [ 39 , 40 ]. B3LYP hybrid method has been stated to be one of the DFT methods for the high-quality theoretical calculation procedure for organic chemistry [ 41 ]. The basis set 6-31G(d, p) was used in calculations for all atoms.…”

Section: Methodsmentioning

confidence: 99%

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Yüksel

Köse

Fellah

2021

J Incl Phenom Macrocycl Chem

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While the world is in search of a vaccine that can cure COVID-19 disease, favipiravir is the most commonly used antiviral drug in the treatment of patients during the pandemic process. In this study, we investigated the host–guest interaction between the popular supramolecule calix[4]arene derivatives and the favipiravir drug by using the DFT (Density Functional Theory) method. The B3LYP hybrid method and 6-31G (d,p) basis set were utilized to determine the optimized structures of the host and guest molecules and their complexes. The negative adsorption energy (∆E) and adsorption enthalpy (∆H) calculated for the complexes formed between calix[4]arene compounds and favipiravir drug molecule mentioned that adsorption of favipiravir molecule was an exothermic process on calix[4]arene structures. On the other hand, among the calixarene derivatives in the study, Gibbs free energy change (∆G) value for the adsorption was only negative on calix[4]arene4 molecule. The infrared spectroscopy (IR) calculations were performed by examining the C=O, O–H and NH 2 vibrational frequencies to see the adsorption behavior in the favipiravir-calix[4]arene complex. After adsorption of the favipiravir molecule, HOMO–LUMO gap values decreased significantly for the structures and therefore electrical conductivity increased proportionally. In addition, sensor response factors, Fermi energy levels and workfunction changes of calix[4]arene derivatives were calculated and examined. Charge transfer between the four calix[4]arene compounds and the favipiravir molecule has occurred after adsorption. This attributes that calix[4]arene derivatives can be used as a well-suited favipiravir sensor (electronic and workfunction) and adsorbent at room temperature. Based on the calculations made to see the solvent effect on the adsorption of favipiravir it was determined that it did not affect the interaction between the drug molecule and the calix[4]arene compound too much and the adsorption energy turned into a slightly less negative value.

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Section: Methodsmentioning

confidence: 99%

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Yüksel

Köse

Fellah

2021

J Incl Phenom Macrocycl Chem

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“…Additionally, by incorporating quantum mechanical calculations within MD simulations, we can obtain accurate energetics and electronic structure information, further enhancing the understanding of the adsorption process. The effects of functionalization 67 on CHA-zeolite for improved H 2 adsorption using MD simulation explores.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods

Aziz,

Naqvi,

Janjua

et al. 2023

RSC Adv.

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“…In the recent years, interest has been given to the light elements such as Li, Be, B, C, Na, Mg, Al and K etc. due to their reasonably less molecular masses in order to achieve high gravimetric density of H 2 for practical applications [4,5,6,7,8,9,10,11].In a recent density functional theory (DFT) study, Jaiswal et al have been able to achieve hydrogen gravimetric density of 18.7 wt% in alkali metal decorated silicon clusters [9]. In another study on aromatic bimetallic clusters, K. Srinivasu and co-workers found high hydrogen gravimetric density in hydrogenated Al 4 M 2 , Be 3 M 2 , M g 3 M 2 etc.…”

Section: Introductionmentioning

confidence: 99%

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Boruah¹,

Kalita²

2022

Preprint

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Dispersion corrected density functional theory (ωB97X-D DFT) method is used to study the molecular hydrogen adsorption in N i n M g m (1 ≥ n ≥ 3, 1 ≥ m ≥ 9) clusters. All these clusters can effectively adsorb multiple H 2 in the preferred binding energy (BE) range between physisorption and chemisorption, i.e., 0.1eV ≥ BE ≥ 0.8eV. H 2 adsorption on N i k M g k (Ni:Mg=1:1), N i k M g 2k (Ni:Mg=1:2) and N i k M g 3k (Ni:Mg=1:3) (k=1-3) clusters shows fascinating behaviours in terms of Ni:Mg alloying ratio and cluster size. In each Ni:Mg ratio, the number of adsorbed H 2 in the heavier clusters (k=2, 3) becomes integral multiples of that in the lightest configuration (k=1). As a consequence, the gravimetric density of molecular hydrogen remains fixed at each Ni:Mg ratio irrespective of the cluster size. The corresponding values are 17.94 wt% (1:1), 14.46 wt% (1:2) and 13.28 wt% (1:3), which are significantly higher than the ultimate target of 6.5 wt% set by DOE, US. Molecular dynamics simulations further reveal that room temperature desorption of almost all H 2 molecules are possible for all the clusters.

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A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster

Cited by 22 publications

References 89 publications

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

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