Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

Mohammadi, Mohsen Doust; Abbas, Faheem; Louis, Hitler; Mathias, Gideon E.; Unimuke, Tomsmith O.

doi:10.1016/j.comptc.2022.113826

Cited by 45 publications

(23 citation statements)

References 67 publications

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“…A computational method has been applied in the study of electronic properties, which could evaluate the influence of catalytic activity with high accuracy. , In this work, we have examined the ODHP reaction catalyzed by BP with different oxidation degrees, and the whole reaction is partitioned into three stages, that is the initiation, the propagation, and the termination. Section provides brief information of the methodology used in this study, and all structures, including isolated intermediate and transition states, were optimized at B3LYP-D3/6-31+G(d,p) level of theory.…”

Section: Introductionmentioning

confidence: 99%

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

et al. 2022

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Metal-free boron-containing materials show excellent performance in the oxidative dehydrogenation of propane (ODHP) reaction, while it remains unclear how the composition of the materials may influence their catalytic activity. Herein, by using boron phosphide (BP) as the test bed, a density functional theory study of the influences of P atoms in the backbone and the extent of surface oxidation on the catalytic activity was reported to address the structure−catalytic activity relationship in the ODHP reaction. The calculations show that (1) the P element in BP may influence the composition of the occupied states of BP (P, 47.3%; O, 98.8%; and N, 81.7%) and bring significant impact on its properties. The influence of O in the B 2 O 3 (O) and N in the h-BN (N) was also analyzed for comparison. (2) The more oxidized surface (BP-H) is more reactive than the less oxidized surface (BP-L) in view of the lower free-energy barrier to the rate-determining step (45.8 vs 57.3 kcal/mol for the dehydrogenation of propane step, respectively). This study explains the role of the P element and the effect of surface oxidation and provides a comprehensive understanding of the structure−activity relationship of boron-containing materials in ODHP.

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Section: Introductionmentioning

confidence: 99%

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

et al. 2022

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“…The efficacy of Ga 12 As 12 for adsorbed hydrogen molecules is intrinsically studied by considering the FMO, which is fundamentally constituted by the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) . The HOMO–LUMO orbital describes the electronic structure and reveals the flexibility of the electron transition from the valence band to the conduction band . This also includes the tendency to donate and accept electrons, with the HOMO orbital having a higher tendency to donate and the LUMO having a higher tendency to accept electrons .…”

Section: Resultsmentioning

confidence: 99%

“…53 The HOMO−LUMO orbital describes the electronic structure and reveals the flexibility of the electron transition from the valence band to the conduction band. 54 This also includes the tendency to donate and accept electrons, with the HOMO orbital having a higher tendency to donate and the LUMO having a higher tendency to accept electrons. 55 Hence, the tendency of the studied surfaces to donate and accept electrons is examined.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

et al. 2023

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While hydrogen combustion generates a lot of energy and can be done in a variety of ways, the primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage material. Herein, the potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated within the framework of density functional theory (GGA-DFT) computations at the B3LYP-GD3BJ/def2tzvp level of theory. The study was systematically conducted by increasing the number of molecular hydrogen adsorptions (n = 1–4) at Ga- and As- sites of the Ga12As12 adsorbent material. Results showed that adsorption on the As site is preferred as the hydrogen binding on this site is closer to the DoE requirement. Via DFT-GGA with the incorporation of D3 dispersion, we demonstrated that the Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, closer to the 6.5 wt % proposed by the DoE. Average binding energies for both As and Ga adsorption sites were observed to be −0.49 and −0.84 eV, respectively, which is within the range of H2 adsorption energy according to DoE. The electronic properties, thermodynamics, and the density of state disclosed a linear relationship with the increase in H2 adsorption. This trend is also seen in the adsorption energy, which shows a higher adsorption range as the number of hydrogen molecules on the Ga12As12 nanocage increases. Ab initio molecular dynamics simulations divulged that the studied system is considerably stable both at room temperature and at extreme temperatures. Based on the utilization of GGA exchange correlations, confirmation of stability via ab initio MD simulations, high desorption temperature (1454 K), and the computed gravimetric wt % (5.71), which is close to the DoE standard (6.5%), we strongly believe that proper surface engineering of the studied Ga12As12 nanocluster could further improve the overall properties and suitability toward hydrogen storage applications.

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“…This can be associated with noncovalent interaction. However, for a covalent interaction, bonds are formed between two atoms that share electrons between themselves . They are strong and stable, forming the basis for most organic molecules.…”

Section: Resultsmentioning

confidence: 99%

“…However, for a covalent interaction, bonds are formed between two atoms that share electrons between themselves. 61 They are strong and stable, forming the basis for most organic molecules. Noncovalent interactions do not have a shared pair of electrons; instead, atoms attract opposite charges, which makes them significant in biological functions because they are precise without consulting as much rigor as covalent interactions.…”

Section: Noncovalent Interaction (Nci)mentioning

confidence: 99%

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

Adalikwu

Louis

Iloanya

et al. 2022

ACS Appl. Bio Mater.

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Nanostructures such as nanosheets, nanotubes, nanocages, and fullerenes have been extensively studied as potential candidates in various fields since the advancement of nanoscience. Herein, the interaction between biguanides (BGN) and metformin (MET) on the modified covalent organic framework (COF), COF-B, and COF-Al was investigated using density functional theory at the ωB97XD/6-311+G (d, p) level of computation to explore a new drug delivery system. The electronic properties evaluation reveals that the studied surfaces are suited for the delivery of both drug molecules. The calculated adsorption energies and basis set superposition errors (BSSE) ranged between −21.20 and −65.86 kJ/mol. The negative values obtained are an indication of excellent interaction between the drug molecules and the COF surfaces. Moreover, BGN is better adsorbed on COF-B with E ads of −65.86 kJ/mol, while MET is better adsorbed on COF-Al with E ads = −47.30 kJ/mol. The analysis of the quantum theory of atom in molecules (QTAIM) explained the nature and strength of intermolecular interaction existing between the drug molecules BGN and MET with the adsorbing surfaces. The analysis of noncovalent interaction (NCI) shows a weak hydrogen-bond interaction. Other properties such as quantum chemical descriptors and natural bond orbital (NBO) analysis also agree with the potential of COF surfaces as drug delivery systems. The electron localization function (ELF) is discussed, and it confirms the transitions occurring in the NBO analysis of the complexes. In conclusion, COF-B and COF-Al are suitable candidates for the effective delivery of BGN and MET.

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Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

Cited by 45 publications

References 67 publications

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

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Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

Cited by 45 publications

References 67 publications

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications