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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.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Acid–Base Reactivity of Perovskite Catalysts Probed via Conversion of 2-Propanol over Titanates and Zirconates

Although perovskite catalysts are well-known for their excellent redox property, their acid–base reactivity remains largely unknown. To explore the potential of perovskites in acid–base catalysis, we made a comprehensive investigation in this work on the acid–base properties and reactivity of a series of selected perovskites, SrTiO3, BaTiO3, SrZrO3, and BaZrO3, via a combination of various approaches including adsorption microcalorimetry, in situ FTIR spectroscopy, steady state kinetic measurements, and density functional theory (DFT) modeling. The perovskite surfaces are shown to be dominated with intermediate and strong basic sites with the presence of some weak Lewis acid sites, due to the preferred exposure of SrO/BaO on the perovskite surfaces as evidenced by low energy ion scattering (LEIS) measurements. Using the conversion of 2-propanol as a probe reaction, we found that the reaction is more selective to dehydrogenation over dehydration due to the dominant surface basicity of the perovskites. Furthermore, the adsorption energy of 2-propanol (ΔHads,2–propanol) is found to be related to both a bulk property (tolerance factor) and the synergy between surface acid and base sites. The results from in situ FTIR and DFT calculations suggest that both dehydration and dehydrogenation reactions occur mainly through the E1cB pathway, which involves the deprotonation of the alcohol group to form a common alkoxy intermediate on the perovskite surfaces. The results obtained in this work pave a path for further exploration and understanding of acid–base catalysis over perovskite catalysts.

Foo, Guo Shiou↗
DOE OSTI2022

Observation of solid-state bidirectional thermal conductivity switching in antiferroelectric lead zirconate (PbZrO 3 )

Materials with tunable thermal properties enable on-demand control of temperature and heat flow, which is an integral component in the development of solid-state refrigeration, energy scavenging, and thermal circuits. Although gap-based and liquid-based thermal switches that work on the basis of mechanical movements have been an effective approach to control the flow of heat in the devices, their complex mechanisms impose considerable costs in latency, expense, and power consumption. As a consequence, materials that have multiple solid-state phases with distinct thermal properties are appealing for thermal management due to their simplicity, fast switching, and compactness. Thus, an ideal thermal switch should operate near or above room temperature, have a simple trigger mechanism, and offer a quick and large on/off switching ratio. In this study, we experimentally demonstrate that manipulating phonon scattering rates can switch the thermal conductivity of antiferroelectric PbZrO 3 bidirectionally by –10% and +25% upon applying electrical and thermal excitation, respectively. Our approach takes advantage of two separate phase transformations in PbZrO 3 that alter the phonon scattering rate in different manners. In this study, we demonstrate that PbZrO 3 can serve as a fast (<1 second), repeatable, simple trigger, and reliable thermal switch with a net switching ratio of nearly 38% from ~1.20 to ~1.65 W m –1 K –1 .

25 ENERGY STORAGE↗
DOE OSTI2019

Depth dependent ferroelectric to incommensurate/commensurate antiferroelectric phase transition in epitaxial lanthanum modified lead zirconate titanate thin films

Transmission electron microscopy was used to investigate the coexistence of ferroelectricity (FE) and antiferroelectricity (AFE) in (001) and (011) (Pb0.97, La0.02) (Zr0.95, Ti0.05) O3 (PLZT) epitaxial thin films. The depth resolved selected area electron diffraction (SAED) results revealed that the AFE phase was located in the near interface region, whereas the FE phase was found in the near surface region. A thickness dependent lattice parameter distribution was calculated using the SAED data, and a decrease in the c/a ratio was found to correlate with the transition from AFE to FE stability. Additionally, commensurate and incommensurate modulations in AFE PLZT were identified based on the observation of various superlattice reflections.

Gao, Min (ORCID:0000000180633753)↗
DOE OSTI2024

Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction

The effect of an electric field on local domain structure near a 24° tilt grain boundary in a 200 nm-thick Pb(Zr 0.2 Ti 0.8 )O 3 bi-crystal ferroelectric film was probed using synchrotron nanodiffraction. The bi-crystal film was grown epitaxially on SrRuO 3 -coated (001) SrTiO 3 24° tilt bi-crystal substrates. From the nanodiffraction data, real-space maps of the ferroelectric domain structure around the grain boundary prior to and during application of a 200 kV cm −1 electric field were reconstructed. In the vicinity of the tilt grain boundary, the distributions of densities of c -type tetragonal domains with the c axis aligned with the film normal were calculated on the basis of diffracted intensity ratios of c - and a -type domains and reference powder diffraction data. Diffracted intensity was averaged along the grain boundary, and it was shown that the density of c -type tetragonal domains dropped to ∼50% of that of the bulk of the film over a range ±150 nm from the grain boundary. This work complements previous results acquired by band excitation piezoresponse force microscopy, suggesting that reduced nonlinear piezoelectric response around grain boundaries may be related to the change in domain structure, as well as to the possibility of increased pinning of domain wall motion. The implications of the results and analysis in terms of understanding the role of grain boundaries in affecting the nonlinear piezoelectric and dielectric responses of ferroelectric materials are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Element Composition Variation in Lead Zirconate Titanate upon the Ion-Plasma Deposition: Experiment and Simulation

The element composition modification is experimentally studied in PZT thin films obtained via the RF magnetron sputtering with variable working gas pressure. The experimental data were interpreted through the statistic simulation of thermalization and diffusion of sprayed Pb, Zr, and Ti atoms during the ion-plasma deposition of PZT thin films. The simulation data are shown to adequately describe (within the limits of 5%) the change in element composition at various pressures of the gas environment. The study conducted enables one to produce PZT thin films with a set element composition, which is essential for optimizing the electric and physical properties of solid solutions at the morphotropic phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Effect of CMAS composition on hot corrosion behavior of gadolinium zirconate thermal barrier coating materials

The resistance of synthesized pyrochlore-type Gd 2 Zr 2 O 7 bulk specimens to four calcium-magnesium aluminosilicate (CMAS) compositions at different temperatures was investigated. The reaction products were identified by x-ray diffraction and penetration depths were examined using scanning electron microscopy. A dense reaction layer is comprised mainly of Ca 2 Gd 8 (SiO 4 ) 6 O 2 and a cubic fluorite phase formed during the CMAS attack, and some unreacted CMAS was found in a transition layer below the reaction layer. The overall infiltration depth changed slightly with temperature, however, the thickness of the reaction layer and the morphology of the transition layer varied distinctly with temperature. The sintered sample underwent the most severe degradation by the CaO-lean CMAS, whereas the effect of CaSO 4 and CaCO 3 was not significant. Furthermore, the Gd content of the ZrO 2 -based cubic fluorite phase depends on the temperature and the molar ratio of Ca:Si in the CMAS.

36 MATERIALS SCIENCE↗