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Alcohol Diffusion in Alkali-Metal-Doped Polymeric Membranes for Using in Alkaline Direct Alcohol Fuel Cells.

ABSTRACT: The alcohol permeability of anion exchange membranes is a crucial property when they are used as a solid electrolyte in alkaline direct alcohol fuel cells and electrolyzers. The membrane is the core component to impede the fuel crossover and allows the ionic transport, and it strongly affects the fuel cell performance. The aim of this work is to compare different anion exchange membranes to be used as an electrolyte in alkaline direct alcohol fuels cells. The alcohol permeability of four commercial anion exchange membranes with different structure were analyzed in several hydro-organic media. The membranes were doped using different types of alkaline doping agents (LiOH, NaOH, and KOH) and different conditions to analyze the effect of the treatment on the membrane behavior. Methanol, ethanol, and 1-propanol were analyzed. The study was focused on the diffusive contribution to the alcohol crossover that affects the fuel cell performance. To this purpose, alcohol permeability was determined for various membrane systems. The results show that membrane alcohol permeability is affected by the doping conditions, depending on the effect on the type of membrane and alcohol nature. In general, heterogeneous membranes presented a positive correlation between alcohol permeability and doping capacity, with a lower effect for larger-size alcohols. A definite trend was not observed for homogeneous membranes.

SUBMITTER: Fernandez-Nieto A

PROVIDER: S-EPMC9318451 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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.

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Alcohol Diffusion in Alkali-Metal-Doped Polymeric Membranes for Using in Alkaline Direct Alcohol Fuel Cells.

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