Search NASA⌕ Search

SEARCH · Search NASA

Results for “Ion Transport”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Incorporation of Ion Transport Chains into Multivariate MOF for Improved Water Oxidation

The climate crisis demands clean energy technologies to cut CO 2 emissions from fossil fuels. Hydrogen fuel cells and solar-driven CO 2 reduction are promising, but both rely on efficient water oxidation. Polypyridyl ruthenium complexes are active catalysts for water oxidation; however, they exhibit poor stability and recyclability. Our group improved performance by embedding these complexes into metal−organic frameworks (MOFs). As water oxidation is pH-dependent, proton management further enhances reactivity. To address the issue, we introduced proton transfer pathways into the MOF structure. Specifically, we incorporated −SO 3 H groups onto the biphenyl linkers of UiO-67 loaded with [Ru(tpy)(dcbpy)OH 2 ]PF 6 catalyst (where tpy = 2,2′:6′,2″-terpyridine; dcbpy = 5,5-dicarboxy-2,2′- bipyridine). The sulfonated MOF exhibited a 2.5-fold increase in oxygen evolution compared to the nonsulfonated analogue. After 1 h of electrolysis, the sulfonated MOF exhibited a turnover number of 25 for oxygen evolution reaction compared to 10 for the native MOF, demonstrating the benefits of built-in proton management.

Catalysts↗
DOE OSTI2022

Revealing Fast Cu-Ion Transport and Enhanced Conductivity at the CuInP 2 S 6 –In 4/3 P 2 S 6 Heterointerface

Van der Waals layered ferroelectrics, such as CuInP 2 S 6 (CIPS), offer a versatile platform for miniaturization of ferroelectric device technologies. Control of the targeted composition and kinetics of CIPS synthesis enables the formation of stable self-assembled heterostructures of ferroelectric CIPS and nonferroelectric In 4/3 P 2 S 6 (IPS). Here, we use quantitative scanning probe microscopy methods combined with density functional theory (DFT) to explore in detail the nanoscale variability in dynamic functional properties of the CIPS-IPS heterostructure. Within, we report evidence of fast ionic transport which mediates an appreciable out-of-plane electromechanical response of the CIPS surface in the paraelectric phase. Further, we map the nanoscale dielectric and ionic conductivity properties as we thermally stimulate the ferroelectric-paraelectric phase transition, recovering the local dielectric behavior during this phase transition. Finally, aided by DFT, we reveal a substantial and tunable conductivity enhancement at the CIPS/IPS interface, indicating the possibility of engineering its interfacial properties for next generation device applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials

Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li + , by facilitating dynamic cation-nitrile coordination in batteries. However, little is known regarding the underlying role of complex reactive polymer configurations. Herein, we develop a deep-learning potential, trained on ab initio energies and forces of nonequilibrium reactive PAN configurations, to unravel the kinetics of PAN cyclization initiated by a nucleophile (OH – dissociated from LiOH) attacking the terminal nitrile carbon. We find, based on the reaction free-energetics, rates, and charge analysis, that the nucleophile attack producing the first ring is the rate-limiting step, which subsequently triggers Li + -coupled electron transfer along the PAN backbone, causing ∼10 4 times faster sequential ring-formation of the remaining nitriles. PAN’s extended configurations, where dipolar and H-bonding interactions are minimal, enable such rapid kinetics. By validating our computational findings with IR and NMR experiments, we establish a pathway for designing reactive polymers with enhanced charge transport for energy applications.

Chahal-Crockett, Rajni [Oak Ridge National Laborat↗
DOE OSTI2026

Accelerating ion transport by dynamic asymmetry of alternating polymer electrolytes

Polymer based electrolytes allow the absence of volatile components in batteries thus increasing their safety. Yet, they exhibit drawbacks based on their low conductivity. We have used an alternating polymer consisting of dimethyl siloxane (DMS) and ethylene glycol (EG) blocks to circumvent known disadvantages of the usually used polyethylene glycol (PEG). Incorporating dimethyl siloxane lowers the glass-transition temperature and thus reduces the segmental relaxation time, by dynamic asymmetry or internal plasticization of the constituting polymer blocks. The alternating structure ensures miscibility of the different components and hinders crystallization. Furthermore, the pure polymer, P(DMS 3 -alt-EG 4 ), shows a segmental relaxation time well in the range needed for polymer electrolytes. Mixtures of LiClO 4 and P(DMS 3 -alt-EG 4 ) show a drastically reduced temperature dependence of their DC conductivity in comparison to PEG based systems, resulting in an increase by two orders of magnitude at T = 5 °C and even three to four orders of magnitude at T = 0 °C. Addition of coordinating (acetonitrile) or non-coordinating (toluene) solvent increases conductivity either via additional plasticization or by weakening the Li-binding yet looking at the dynamics at low concentrations of additional solvent the mobility of the polymer is reduced. In conclusion, the solvent addition leads only at higher solvent concentration to a reduction in relaxation time.

Jakobi, Bruno [Louisiana State Univ., Baton Rouge,↗
DOE OSTI2021

Nonlinear ion transport mediated by induced charge in ultrathin nanoporous membranes

Ultrathin membranes with nanoporous conduits show promise for ionic separations and desalination applications, but the mechanisms underlying the nonlinear ionic transport observed in these systems are not well understood. Here, in this work, we demonstrate how induced charge at membrane interfaces can lead to nonlinear ionic transport and voltage-dependent conductance through such channels. The application of an electric field on a polarizable membrane leads to induced charges at the membrane interfaces. The induced charges in turn are screened by diffuse charges in the electrolyte, which are acted upon by the electric field. For extremely thin membranes, the induced charge effect can be significant even for moderate applied voltages commonly used in experiments. We apply a continuum Poisson-Nernst-Planck model to characterize the current-voltage behavior of ultrathin membranes over a wide parameter space. The predictions of the model are compared to recent experiments on graphene and MoS 2 membranes in an electric field. We expect the role of induced charge to be especially pronounced in the limit of atomically thin membranes.

36 MATERIALS SCIENCE↗