Technological Challenges and Advancement in Proton Conductors: A Review

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(5), P. 3428 - 3469

Published: Feb. 16, 2023

Proton conductors (PCs) are multifunctional perovskite materials with structural, electrical, and chemical compatibilities that serve as principal components in proton conducting solid oxide fuel cells (PC-SOFC). The synergetic advantages of PC-SOFC dominate lucrative applications conventional SOFC. However, adequate accompany certain key limitations PCs. inverse interplay between conductivity stability two broader challenges which demonstrate a clear trade-off. As consequence, different reactive constituents within the host BaCeO3 BaZrO3 PCs enforce gradient under diverse atmospheres, while altered charge chemistry structural perturbations escalate activation barrier impose reduced conductivity. Such occurrences more pronounced acceptor-doped Although material engineering via acceptor defect substitutions assists protonation dynamics, on other hand, it provokes novel (proton trapping effect) at higher dopant volume fraction beyond threshold. entropy among electrophysical parameters is proportionally associated dopant-incorporated subcategorical limitations. In this study, compilation factors responsible for diversities consequence compositional-induced symmetry variations highlighted plausible conclusion future research perspectives smart advanced energy applications.

Language: Английский

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Hydrogen storage property of the Sc decorated aza-triphenylene based covalent organic framework

Journal of Power Sources, Journal Year: 2024, Volume and Issue: 604, P. 234505 - 234505

Published: April 13, 2024

Language: Английский

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Optimization, molecular dynamics and quantum parameters simulations of Zingiber officinale rhizome as a green corrosion inhibitor

Heliyon, Journal Year: 2024, Volume and Issue: 10(18), P. e37493 - e37493

Published: Sept. 1, 2024

Language: Английский

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Ratiometric Fluorescent Probes Based on Isosteviol with Identification of Maleic Acid in Starchy Foods

Foods, Journal Year: 2025, Volume and Issue: 14(9), P. 1541 - 1541

Published: April 28, 2025

The rigid saddle-shaped framework of isosteviol provides a unique host-guest recognition cavity. For the first time, we have utilized to construct fluorescent probes 4 and 5, achieving highly selective maleic acid fumaric acid. experimental results indicated that neither probe nor 5 exhibited significant fluorescence changes when exposed However, both demonstrated distinct ratiometric responses upon interaction with acid, showed detection limits 4.14 × 10-6 M 1.88 M, respectively. Density functional theory (DFT) calculations 1H NMR spectroscopy revealed formed stable intermolecular hydrogen bonds contributing observed in signals. Furthermore, was successfully detected starch-rich dietary samples, including potatoes, sweet corn, utilizing sensing capabilities 5. In conclusion, hold potential for development fluorescence-based systems

Language: Английский

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Quantum chemical investigation of the electronic, optoelectronic, X-ray spectroscopy, and hydrogen storage capacity of AHfO3/BAgO3 (A = Cs, Ag; B = Hf, Cs) perovskite materials

Results in Chemistry, Journal Year: 2023, Volume and Issue: 6, P. 101081 - 101081

Published: Aug. 24, 2023

This study focuses on investigating the structural, electronic, mechanical, X-ray spectroscopy, optoelectronic, and hydrogen storage properties of AHfO3 BAgO3 (A = Cs, Ag; B Hf, Cs) perovskites using first-principles density function theory (DFT) approach. The optimized compounds reveals that Lattice constant as well total energy data which was observed to be in order CsAgO3 > CsHfO3 AgHfO3 HfAgO3, has influence cation size position lattice constant. PDOS plot shows Hf-5p O-2p orbital make significant contribution valence band, whereas conduction band is formed from electronic contributions Ag-4d states. For CsHfO3, below Fermi level results 5p 2p electrons Hf O atoms, respectively. On other hand, major for formation are 4d – Ag orbitals. Additionally, dielectric function, refractive index, extinction coefficient were calculated range 1 12 eV fascinating optical properties. structure when modified by hydrogenation AgHfH3, CsHfH3, CsAgH3, HfAgH3 showed suggesting their good characteristics. estimated desorption temperature HfAgH3, CsHfH3 AgHfH3 351, 344, 384 361 °K respectively while -44.995 -50.277 KJ.mol-1.H2

Language: Английский

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Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

ACS Applied Energy Materials, Journal Year: 2023, Volume and Issue: 6(8), P. 4437 - 4452

Published: April 12, 2023

The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, Au-decorated aluminum nanotubes (AlNNT), H2-AlNNT, H2-Ag@AlNNT, H2-Au@AlNN T, H2-Cu@AlNNT, for efficient storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level theory. electron shared by H2-Au@AlNNT, as well chemical bond created adsorbed molecule, indicate chemisorption from localization function (ELF) analysis, which is compatible adsorption energies obtained. H2-Cu@AlNNT exhibited molecular physisorption an average energy (Eads) −0.027 eV, whereas H2-Au@AlNNT behavior. H2-Ag@AlNNT were, respectively, −0.136 −0.081 eV. Thus, in comparison to other H2-adsorbed systems under investigation, highest obtained observed these two decorated nanotube systems, respectively. are, therefore, better when compared studied materials terms molecules. Additionally, negative value Eads shows that stated molecule's thermodynamically efficient. Also, Department Energy (DOE) standard, calculated wt % values found be 6.0 5.8 AlNNT metal-decorated This quite lower than recommended standard; however, more molecules surface engineering could improve %. desorption temperature was also within required range materials, according DOE. Ab initio dynamics simulation confirms stability. Correspondingly, NCI analysis reveals nature connection linked van der Waals forces molecule interacts adsorbent surfaces. These phenomenal results enshrined probably noble AlN reservoir storage.

Language: Английский

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First principle studies on triphenylene-hexathiol-based metal-organic framework for hydrogen storage application

Journal of Energy Storage, Journal Year: 2023, Volume and Issue: 78, P. 110077 - 110077

Published: Dec. 19, 2023

Language: Английский

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Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(3)

Published: Jan. 18, 2024

Abstract Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and delivery systems, preferring rather explore preexisting chemical compound libraries for delivery. As such, this study aims account efficacy frameworks (COFs) seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, Arsenic trioxide. Herein, Gaussian 16 software package is employed purpose optimizing systems at DFT/ωB97XD/def2svp level theory. Substantially, nature inter‐ intra‐ molecular interactions between COF each drugs utilized resulted re‐adjustment orbitals yielded a distinct set results most reactive least stable vice versa as deducible from magnitudes highest occupied orbital lowest unoccupied (HOMO‐LUMO) gaps. Furthermore, natural bond (NBO) indicates that interacting molecules exhibit similar stability reactivity, evidenced by proximity their mean stabilization energies. Additionally, topological analysis revealed positive interaction occurred Acetaminophen_COF, acid_COF, Hydroxyurea_COF, Tioguanine_COF. Also, adsorption studies demonstrate above‐mentioned have weak kinetics when they interact with investigated COF. Strong adsorbing contacts were detected trioxide, Tioguanine order trioxide_COF < Hydroxyurea_COF Tiog_COF, corresponding values −9.413 kcal/mol, −12.550 −17.570 respectively. Overall, hypothesizes delivering various studied through biological Mercaptopurine high reactivity would be better adsorbed on it, well longer recovery time desorption due surface.

Language: Английский

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Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X ​= ​O, S, Se and Te) perovskites

Chemistry of Inorganic Materials, Journal Year: 2023, Volume and Issue: 1, P. 100007 - 100007

Published: June 10, 2023

Based on density functional theory (DFT) approach, investigations the structural, thermodynamic, electronic, optoelectronic, phonon, mechanical, and hydrogen gravimetric storage of CsSnX3 (X ​= ​O, S, Se Te) perovskite systems is presented herein. While results computed lattice constant values for investigated increased with an increase in size anion X Se, Te), electronic bandgap 1.42, 1.02, 0.64, 0.40 ​eV obtained CsSnO3, CsSnS3, CsSnSe3, CsSnTe3 respectively. Among studied systems, CsSnO3 CsSnS3 are found to be dynamically stable, material being most stable among compounds owing its frequencies real state phonon dispersion curve. To study properties materials this present study: crystal structures have been modified by replacing heteroatoms (O, hydrogens which given as: CsSnO_H4, CsSnS_H4, CsSnSe_H4 CsSnTe_H4. The (GD) suggests a strong agreement calculated band structure decreases as amount gap becomes enormous, where CsSnO reveals highest capacity 0.74 decrease we go from O–Te two atomic hydrogens. CsSnTe shows lowest 0.526. Also, formation energies CsSnO3_H4 estimated −31.599 ​kJ ​mol−1 ​has energy however, these was observed oxygen S ​> ​Se ​Te. Moreover, desorption temperature necessary physical application that line required range practical applications 289 ​K ​°K proposed US-DOE, implies there no barriers CsSnX3_H4 compounds. Therefore, it can deduced reversible material. However, best temperature, means presence O atom improves adsorption interaction between molecules order ​Te

Language: Английский

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Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets

Theoretical Chemistry Accounts, Journal Year: 2023, Volume and Issue: 142(12)

Published: Dec. 1, 2023

Language: Английский

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