Dataset Information

DFT-Based Study for the Enhancement of CO₂ Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines.

ABSTRACT: Nitrogen-enriched polytriazine (NPT), a carbon nitride-based material, has received much attention for CO₂ storage applications. However, to enhance the CO₂ uptake capacity more efficiently, it is necessary to understand the interaction mechanism between CO₂ molecules and NPT through appropriate modification of the structures. Here, we introduce a method to enhance the CO₂ adsorption capacity of NPT by incorporating metal atoms such as Sn, Co, and Ni into the polytriazine network. DFT calculations were used to investigate the CO₂ adsorption mechanism of the polytriazine frameworks by tracking the interactions between CO₂ and the various interaction sites of NPT. By optimizing the geometry of the pure and metal-containing NPT frameworks, we calculated the binding energy of metal atoms in the NPT framework, the adsorption energy of CO₂ molecules, and the charge transfer between CO₂ molecules and the corresponding adsorption systems. In this work, we demonstrate that the CO₂ adsorption capacity of NPT can be greatly enhanced by doping transition-metal atoms into the cavities of NPT.

SUBMITTER: Ngo HM

PROVIDER: S-EPMC9996777 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Publications

DFT-Based Study for the Enhancement of CO2 Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines.

Ngo Hieu Minh HM Pal Umapada U Kang Young Soo YS Ok Kang Min KM

ACS omega 20230221 9

Nitrogen-enriched polytriazine (NPT), a carbon nitride-based material, has received much attention for CO2 storage applications. However, to enhance the CO2 uptake capacity more efficiently, it is necessary to understand the interaction mechanism between CO2 molecules and NPT through appropriate modification of the structures. Here, we introduce a method to enhance the CO2 adsorption capacity of NPT by incorporating metal atoms such as Sn, Co, and Ni i ...[more]

PMID: 36910961

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Project description:Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics. In this study, density functional theory simulations are performed to study alkali and alkaline earth metal-doped benzocryptand using the B3LYP/6-31G+(d, p) level of theory. Vertical ionization energies (VIEs), reactivity parameters, interaction energies, and binding energies exposed the thermodynamic stability of these complexes. FMO analysis revealed that HOMO is located on alkali metals having polarized electrons, which are easy to excite. The doping strategy enhanced the charge transfer with low bandgap energy in the range of 0.68-2.23 eV, which is lower than that of the surface BC (5.50 eV). Also, the lower transition energies and higher oscillator strength indicate that these complexes exhibit excellent electronic and optical properties. Non-covalent interaction analysis suggested the presence of van der Waals interactions between dopants and surface. IR analysis provided information about the frequencies of stretching vibrations present in the complexes due to different bonds. UV-vis analysis revealed that all the newly designed excess electron complexes are transparent in the UV region and possessed maximum absorption in the visible and NIR region, ranging from 753.6 to 2150 nm, which is higher than the surface (244 nm). Thus, these complexes have a potential for high-performance NLO materials in the applications of optics. Natural bond orbital analysis (NBO), transition density matrix (TDM), electron density difference map (EDDM), and density of state (DOS) analyses were also performed to study the charge transfer properties. Moreover, these complexes possessed remarkable optoelectronic properties due to a significant increase in the isotropic linear polarizability (α iso) in the range of 629.59-1423.23 au. Further, these systems demonstrated an extraordinary large total first hyperpolarizability (β tl) in the range of 3695.55-910 706.43 au. The rationalization of hyperpolarizability by the two-level model reflected a noteworthy increase in β tl because of low transition energies (ΔE) and high transition dipole moment (Δμ). Thus, our results showed that alkali and alkaline earth metal-doped BC might be a competitor for efficient nonlinear optical properties with practical applications in the area of optoelectronics.

Dataset Information

DFT-Based Study for the Enhancement of CO₂ Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines.

Publications

DFT-Based Study for the Enhancement of CO<sub>2</sub> Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines.

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