Manipulation of the CO2 capture capability of graphdiyne using transition metal decoration and charge injection: A DFT-D2 study

Tabandeh, Zahra; Reisi‐Vanani, Adel

doi:10.1016/j.fuel.2022.126295

Cited by 14 publications

(3 citation statements)

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“…The charge transferred to the CO 2 molecule increases with charge density . The same effect is observed in the work of Tabandeh and He who study the capture of CO 2 in graphdiyne and graphyne, respectively, decorated with transition metals. It is reported that adsorption is related to a charge transfer from the substrate to the molecule (which is negatively charged) and a loss of charge on the part of the metal (positively charged).…”

Section: Resultssupporting

confidence: 77%

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene

Cabrera-Tinoco,

Borja-Castro,

Valencia-Bedregal

et al. 2024

Langmuir

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Graphene doped with different transition metals has been recently proposed to adsorb CO 2 and help reduce the greenhouse effect. Iron-doped graphene is one of the most promising candidates for this task, but there is still a lack of full understanding of the adsorption mechanism. In this work, we analyze the electronic structure, geometry, and charge redistribution during adsorption of CO 2 molecules by single vacancy irondoped graphene by DFT calculations using the general gradient approximation of Perdew, Burke, and Ernzernhof functional (PBE) and the van der Waals density functional (vdW). To understand the impact of the pyridinic-N coordination of the iron atom, we gradually replaced the neighboring carbon atoms by nitrogen atoms. The analysis indicates that chemisorption and physisorption occur when the molecule is adsorbed in the side-on and end-on orientation, respectively. Adsorption is stronger when pyridinic-N coordination increases, and the vdW functional describes the chemical interactions and adsorption energy differently in relation to PBE without significant structural changes. The development of the chemical interactions with the change of coordination in the system is further investigated in this work with crystal overlap Hamilton population (COHP) analysis.

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Section: Resultssupporting

confidence: 77%

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene

Cabrera-Tinoco,

Borja-Castro,

Valencia-Bedregal

et al. 2024

Langmuir

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“…The exploration of the intra- and intermolecular interactions is facilitated by the fact that the information is obtained in natural bond orbital analysis through both filled and unoccupied orbitals. Details on the nature of interactions, the Lewis-type and non-Lewis-type unoccupied or deficient orbitals’ types, and the occupancy level necessary for a proper understanding are pictured in this framework . Provided molecular orbitals are optimally skewed, hyperconjugation can have a stabilizing effect.…”

Section: Results and Discussionmentioning

confidence: 99%

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

Eno

Louis

Akpainyang

et al. 2023

ACS Appl. Energy Mater.

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The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H 2 -AlNNT, H 2 -Ag@AlNNT, H 2 -Au@AlNN T, and H 2 -Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H 2 -Ag@AlNNT, H 2 -Au@AlNNT, and H 2 -Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H 2 -Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (E ads ) of −0.027 eV, whereas H 2 -AlNNT, H 2 -Ag@AlNNT, and H 2 -Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H 2 -Ag@AlNNT and H 2 -Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H 2 -adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H 2 -Ag@AlNNT and H 2 -Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of E ads shows that the stated hydrogen molecule's adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

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“…3D graphdiyne nanosheets with tunable porosity and enhanced surface area could find applications in biological gas storage and separation. For instance, they might be utilized for the controlled release of gases in biomedical applications or as gas separation membranes [154]. However, their specific biological applications are yet to be extensively explored.…”

Section: D Graphdiyne Nanosheetsmentioning

confidence: 99%

Emerging Trends in Nanomedicine: Carbon-Based Nanomaterials for Healthcare

Parvin,

Kumar,

Joo

et al. 2024

Nanomaterials

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Carbon-based nanomaterials, such as carbon quantum dots (CQDs) and carbon 2D nanosheets (graphene, graphene oxide, and graphdiyne), have shown remarkable potential in various biological applications. CQDs offer tunable photoluminescence and excellent biocompatibility, making them suitable for bioimaging, drug delivery, biosensing, and photodynamic therapy. Additionally, CQDs’ unique properties enable bioimaging-guided therapy and targeted imaging of biomolecules. On the other hand, carbon 2D nanosheets exhibit exceptional physicochemical attributes, with graphene excelling in biosensing and bioimaging, also in drug delivery and antimicrobial applications, and graphdiyne in tissue engineering. Their properties, such as tunable porosity and high surface area, contribute to controlled drug release and enhanced tissue regeneration. However, challenges, including long-term biocompatibility and large-scale synthesis, necessitate further research. Potential future directions encompass theranostics, immunomodulation, neural interfaces, bioelectronic medicine, and expanding bioimaging capabilities. In summary, both CQDs and carbon 2D nanosheets hold promise to revolutionize biomedical sciences, offering innovative solutions and improved therapies in diverse biological contexts. Addressing current challenges will unlock their full potential and can shape the future of medicine and biotechnology.

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Manipulation of the CO2 capture capability of graphdiyne using transition metal decoration and charge injection: A DFT-D2 study

Cited by 14 publications

References 67 publications

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene

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

Emerging Trends in Nanomedicine: Carbon-Based Nanomaterials for Healthcare

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Manipulation of the CO2 capture capability of graphdiyne using transition metal decoration and charge injection: A DFT-D2 study

Cited by 14 publications

References 67 publications

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO2 by Single Vacancy Iron-Doped Graphene

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO2 by Single Vacancy Iron-Doped Graphene

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

Emerging Trends in Nanomedicine: Carbon-Based Nanomaterials for Healthcare

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Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO₂ by Single Vacancy Iron-Doped Graphene