CO2 capture materials: a review of current trends and future challenges

Materials Today Sustainability, Journal Year: 2023, Volume and Issue: 24, P. 100483 - 100483

Published: July 29, 2023

Over the last decade, CO2 adsorption technology has quickly gained popularity and is now widely applied in global CCUS projects due to playing an important role achieving net-zero emissions by 2050. As a result, new materials, or methods of post-modification those already available have been successively reported enhance efficiency capture from flue gases. This paper discusses systematic understanding fundamental aspects current research trends discussed terms developing selected solid adsorbent with particular emphasis on upcoming challenges. The candidates are reviewed considering practical drawbacks imposed industrial scale economics, including carbon-based MOFs, polymers, zeolite, silica, alumina, metal oxides, amine-based adsorbents, other composite porous materials. Solid sorbents derived biomass, residues, their thermochemical conversion also studied high need for cost-effective raw materials crucial circular economy. Lastly, techno-economic analysis (TEA) included provide most criteria that should be considered when adsorbents implemented scale. Consequently, review summarized, recommendations offered future development aims establish comprehensive theoretical basis characterization technologies currently used reduce emissions, along highlighting identification precise articulation paths could beneficial address over next years.

Language: Английский

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Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Materials Science in Semiconductor Processing, Journal Year: 2023, Volume and Issue: 158, P. 107362 - 107362

Published: Feb. 1, 2023

Language: Английский

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

ACS Applied Bio Materials, Journal Year: 2023, Volume and Issue: 6(3), P. 1146 - 1160

Published: Feb. 21, 2023

In view of the research-substantiated comparative efficiency nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying transition metal (Au, Os, Pt)-decorated B12N12 nanocages in adsorption fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered cancers breast, colon, rectum, cervix. Three different metal-decorated interacted 5Fu oxygen (O) fluorine (F) sites, resulting six adsorbent-adsorbate whose reactivity sensitivity were investigated using density functional theory computation B3LYP/def2TZVP level special emphasis on structural geometry, electronic, topology analysis as well thermodynamic properties systems. While electronic studies predicted Os@F having lowest most favorable Egp Ead 1.3306 eV -11.9 kcal/mol, respectively, evaluation showed Pt@F to have thermal energy (E), heat capacity (Cp), entropy (ΔS) values negative ΔH ΔG while that greatest degree chemisorption magnitude -204.5023 kcal/mol observed energies ranging from -12.0 138.4 Au@F lower upper borders. The quantum atoms molecules results show had noncovalent interactions a certain partial covalency but none covalent interaction corroborated by showing interactions, though varying degrees, very little trace steric hindrance or electrostatic interactions. Overall, study notwithstanding good performance adsorbent considered, potential delivery 5Fu.

Language: Английский

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Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 387, P. 122657 - 122657

Published: July 24, 2023

Language: Английский

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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

RSC Advances, Journal Year: 2023, Volume and Issue: 13(20), P. 13624 - 13641

Published: Jan. 1, 2023

A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows NH3@C24H12-Mg < PH3@C24H12-Mg AsH3@C24H12-Mg. The results obtained from studies show all calculated energies are negative, indicating nature is chemisorption. can be arranged an increasing trend performance noted gas compared other studied counterparts. interaction between adsorbed gases surfaces a non-covalent nature, as confirmed by atoms-in-molecules (QTAIM) interactions (NCI) analysis. overall suggest we infer C24H12-Mg more efficient AsH3 than PH3 NH3.

Language: Английский

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Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

RSC Advances, Journal Year: 2023, Volume and Issue: 13(36), P. 25391 - 25407

Published: Jan. 1, 2023

Diazomethane (CH2N2) presents a notable hazard as respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern the field of environmental research to develop sensor material that exhibits heightened sensitivity and conductivity for detection adsorption this gas. Therefore, study aims provide comprehensive analysis geometric structure three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), CH2N2@ZrMgO (CZ1), addition pristine MgO nanocages. The investigation involves theoretical employing DFT/ωB97XD method at GenECP/6-311++G(d,p)/SDD level theory. Notably, examination bond lengths within cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Mg23-O4 thereby offering valuable insights into structural properties interactions with CH2N2 Intriguingly, after interaction, length variations were observed, exhibiting shorter bonds showcasing longer bonds. Meanwhile, displayed bonds, except Mg19-O4, suggesting increased stability due distances. further investigated electronic properties, revealing changes energy gap influenced electrical sensitivity. Zr@MgO, CH2N2@MgO, CH2N2@YMgO, CH2N2@ZrMgO, indicating weak on surface. Conversely, Y@MgO showed decrease energy, strong interaction. pure surface exhibited ability donate accept electrons, an 4.799 eV. Surfaces decorated yttrium zirconium decreased energies highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO), well gap, Zr@MgO had before adsorption, but C1 significantly higher implying also examined density states, demonstrating significant its surfaces adsorption. Moreover, techniques employed, natural (NBO), quantum theory atoms molecules (QTAIM), noncovalent interaction (NCI) analysis, which provided bonding, charge density, intermolecular interactions. findings contribute deeper understanding sensing mechanisms gas nanocage surfaces, shedding light conductivity, recovery time. These results hold significance gas-sensing applications basis exploration development field.

Language: Английский

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Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 390, P. 122950 - 122950

Published: Aug. 31, 2023

Language: Английский

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Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach

Materials Science and Engineering B, Journal Year: 2023, Volume and Issue: 296, P. 116668 - 116668

Published: June 20, 2023

Language: Английский

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Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 297, P. 127374 - 127374

Published: Jan. 15, 2023

Language: Английский

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Millettia Aboensis Leaves Extract as Eco-Friendly Corrosion Inhibitor for Mild Steel in Acidizing Solution: From Experimental to Molecular Level Prediction

Results in Engineering, Journal Year: 2024, Volume and Issue: unknown, P. 102950 - 102950

Published: Sept. 1, 2024

Language: Английский

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