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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning MXene Surface Terminations for Strategic Control of Physical Properties

Scientific Achievement • Ti3C2Tx surfaces with a higher hydroxyl group concentration play a pivotal role in surface properties and were found to be thermodynamically stable. • From the electronic bonding analysis, the charge density difference and electron localization function demonstrated a significant electron localization at the hydroxyl group, which results in a locally induced dipole on the surface. • A large tunability in the work function is found from different concentrations of functional groups on the surface which can be controlled by the concentration of HF used for etching of the MAX phase to produce the resulting MXene. Research Details • The influence of termination group distribution on the surface of Ti3C2Tx MXenes from various etching concentrations of HF was evaluated • The work functions of Ti3C2Tx MXenes with differing concentrations of functional groups were determined • The influence of termination group clustering on the surface of Ti3C2Tx MXenes was investigated by visualization of the electron localization function and charge density difference

Ward, Patrick A.↗
NASA NTRS1976

Diminiode thermionic conversion with 111-iridium electrodes

Preliminary data indicating thermionic-conversion potentialities for a 111-iridium emitter and collector spaced 0.2 mm apart are presented. These results comprise output densities of current and of power as functions of voltage for three sets of emitter, collector, and reservoir temperatures: 1553, 944, 561 K; 1605, 898, 533 K; and 1656, 1028, 586 K. For the 1605 K evaluation, estimates produced work-function values of 2.22 eV for the emitter and 1.63 eV for the collector with a 2.0-eV barrier index (collector work function plus interelectrode voltage drop) corresponding to the maximum output of 5.5 W/sq cm at 0.24 volt. The current, voltage curve for the 1656 K 111-iridium diminiode yields a 6.2 W/sq cm maximum at 0.25 volt and is comparable with the 1700 K envelope for a diode with an etched-rhenium emitter and a 0.025-mm electrode gap made by TECO and evaluated by NASA.

Koeger, E. W.↗
DOE OSTI2022

Electronic interactions and stability issues at the copper-graphene interface in air and in alkaline solution under electrochemical control

A micro-electrochemical cell is sealed with a polymer-free single-layer graphene (SLG) membrane to monitor the stability of Cu nanoparticles (NPs) attached to SLG, as well as the interfacial electronic interactions between Cu NPs and SLG both in air and in a mildly alkaline aqueous solution under electrochemical control. A combination of techniques, including in-situ Kelvin probe force microscopy (KPFM) and ex-situ electron microscopy, are applied. When Cu NPs are metallic at cathodic potentials, there is a relatively bias-independent offset in the SLG work function due to charge transfer at the Cu-SLG contact. When Cu NPs are oxidized at anodic potentials, on the other hand, the work function of SLG also depends on the applied bias in a quasi-linear fashion due to electrochemical gating, in addition to charge transfer at the CuOx-SLG contact. Furthermore, Cu NPs were found to oxidize and detach from SLG when kept under anodic potentials for a few hours, whereas they remain adhered to SLG at cathodic potentials. This is attributed to water intercalation at the CuO-SLG interface associated with the enhanced hydrophilicity of positively polarized graphene, as supported by the absence of Cu detachment following oxidation by galvanic corrosion in air.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Electrodes for the thermionic converters, phase 2 - 3

The characteristics of electrodes for thermionic converters are discussed. A metal/ceramic Marchuk tube was constructed and operated with a quiescent cesium vapor plasma corresponding to cesium liquid reservoir temperatures from 376 to 427 K. The work function characteristics of tantalum test emitters coated with anodic films were measured to evaluate the applicability of the materials as the collector surface in a plasma mode thermionic converter. Work function minimum values between 1.4 and 1.5 electron volts were observed. The effect of the electronegative surface layers was partially obscured by additive vapor impurities detected by the clean tantalum reference emitter.

Desteese, J. G.↗
NASA NTRS1976

High efficiency thermionic converter studies

The objective is to improve thermionic converter performance by means of reduced interelectrode losses, greater emitter capabilities, and lower collector work functions until the converter performance level is suitable for out-of-core space reactors and radioisotope generators. Electrode screening experiments have identified several promising collector materials. Back emission work function measurements of a ZnO collector in a thermionic diode have given values less than 1.3 eV. Diode tests were conducted over the range of temperatures of interest for space power applications. Enhanced mode converter experiments have included triodes operated in both the surface ionization and plasmatron modes. Pulsed triodes were studied as a function of pulse length, pulse potential, inert gas fill pressure, cesium pressure, spacing, emitter temperature and collector temperature. Current amplifications (i.e., mean output current/mean grid current) of several hundred were observed up to output current densities of one amp/sq cm. These data correspond to an equivalent arc drop less than 0.1 eV.

Huffman, F. N.↗
NASA NTRS1991

Preliminary test results of a hollow cathode MPD thruster

Performance of four hollow cathode configurations with low work function inserts was evaluated in a steady-state 100 kW class applied magnetic field magnetoplasmadynamic (MPD) thruster. Two of the configurations exhibited stable discharge current attachment to the low work function inserts of the hollow cathodes. A maximum discharge current of 2250 A was attained. While the applied-field increased the performance of the thruster, at high applied fields the discharge current attachment moved from the insert to the cathode body. The first successful hollow cathode performed well in comparison with a conventional rod cathode MPD thruster, attaining a thrust efficiency with argon of close to 20 percent at a specific impulse of about 2000 s. The second successful configuration had significantly lower performance.

Mantenieks, Maris A.↗
DOE OSTI2021

First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission

The stability of low-index platinum surfaces and their electronic properties is investigated with density functional theory, toward the goal of understanding the surface structure and electron emission, and identifying precursors to electrical breakdown, on nonideal platinum surfaces. Propensity for electron emission can be related to a local work function, which, in turn, is intimately dependent on the local surface structure. The (1×N) missing row reconstruction of the Pt(110) surface is systematically examined. The (1×3) missing row reconstruction is found to be the lowest in energy, with the (1×2) and (1×4) slightly less stable. In the limit of large (1×N) with wider (111) nanoterraces, the energy accurately approaches the asymptotic limit of the infinite Pt(111) surface. Furthermore, this suggests a local energetic stability of narrow (111) nanoterraces on free Pt surfaces that could be a common structural feature in the complex surface morphologies, leading to work functions consistent with those on thermally grown Pt substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Buried Interfaces in Organic Photocathodes for H 2 Evolution: Fermi-Level Pinning and Recombination

Herein, we demonstrate how Fermi-level pinning at buried contacts impacts solar fuel generation in all-polymer photocathodes by systematically comparing the effects of work function, hydroxyl coverage, and hydrogen evolution using chemically modified indium tin oxide (ITO) supports. Photovoltages and net photocathode performance are improved when the ITO is passivated using phosphonic acids, independent of work function, suggesting that the passivation reduces Fermi-level pinning at the buried interface arising from blended heterojunction interactions with surface metal hydroxyls. Transient photovoltage decay reveals differences in recombination mechanisms, supported by light intensity-dependent measurements. Briefly, nonpassivated, hydrophilic contacts exhibit trap-assisted recombination, while passivated, hydrophobic contacts follow bimolecular recombination. We then investigate changes in electroactivity of hole-transfer processes as a function of scan rate and repetitive cycling using a diffusion-controlled molecular redox probe, analogous to a hole-only device achieved via the electrolyte. The nonpassivated buried contacts exhibit higher overpotentials for oxidation, indicative of hole injection/extraction barriers. We observe irreversible electron transfer via the hole-transport level of the blended heterojunction and a strong cycle dependence, consistent with changes in the hole trap state density. Passivation results in more reversible redox behaviors, consistent with more Ohmic-like contacts. Collectively, these results provide context toward the realization of durable organic photoelectrodes with optimized photovoltages and net solar-to-hydrogen conversion efficiencies via fundamental understanding of the rates of carrier generation, recombination, and transport in high-dielectric aqueous environments and opportunities to characterize buried interfaces under device-relevant electric fields.

buried interfaces↗
NASA NTRS1972

Measurement of single crystal surface parameters

The sticking coefficient and thermal desorption spectra of Cs from the (110) plane of W was investigated. A sticking coefficient of unity for the monolayer region was measured for T 250 K. Several distinct binding states were observed in the thermal desorption spectrum. Work function and electron reflection measurements were made on the (110) and (100) crystal faces of Mo. Both LEED and Auger were used to determine the orientation and cleanliness of the crystal surfaces. The work function values obtained for the (110) and (100) planes of Mo were 4.92 and 4.18 eV respectively.

Swanson, L. W.↗
NASA NTRS1985

The interaction of small metal particles with refractory oxide supports

Islands and continuous layers of Pd were grown in UHV on Mo and MoO subtrates. As-deposited Pd islands and layers exhibited bulk Pd adsorption properties for CO when the Pd had been deposited at RT and at thicknesses exceeding 3 ML. However, CO adsorption was drastically reduced upon annealing. This deactivation was interpreted in terms of substrate/support interaction involving the diffusion of substrate species toward the Pd surface, using AES, TPD, and work function measurement techniques. A study of the growth and annealing behavior of Pd on Mo(110) was made for thicknesses up to 12 monolayers and substrate temperatures up to 1300K, using AES, XPS, LEED, and work function measurements. At low tempertures Pd formed a monolayer without alloying. In thick layers (12 ML) annealed about 700 K, Mo diffusion into the Pd layer and alloying were noted. Such layers remained continuous up to 1100 K. Thinner Pd layers were less stable and started coalescing upon annealing to as little as 550 K. Significant changes in Pd Auger peak shape, as well as shifts of Pd core levels, were observed during layer growth and annealing.

Park, C.↗
NASA NTRS2006

Alpha-Voltaic Sources Using Liquid Ga as Conversion Medium

A family of proposed miniature sources of power would exploit the direct conversion of the kinetic energy of alpha particles into electricity. In addition to having long operational lives, these sources are expected to operate with energy-conversion efficiencies from 70 to 90 percent. A power source as proposed (see figure) would be an electrolytic cell in which liquid gallium would serve as both an electrolyte and an energy-conversion medium. The cell would contain an iridium cathode and a zirconium anode. The alpha particles, each with a kinetic energy approx.5.8 MeV, would be emitted by radioactive decay of Cm-244, which has a half-life of 18 years. The Cm-244 source would be positioned so that the a particles would enter the liquid gallium, where their kinetic energy would be dissipated mostly through ionization of Ga atoms, creating Ga(+) ions and free electrons. The electrons would be collected by iridium cathode, and the Ga(+) ions would be neutralized at the zirconium cathode by electrons returning after flowing through an external circuit. Gallium is a candidate for use as the electrolyte and the energy-conversion medium because in the liquid state it is a semimetal: its electrical conductivity is greater than that of a typical semiconductor but small in comparison with the conductivities of metals. Consequently, in liquid gallium, electrons and Ga(+) can exist without immediate recombination and can be moved by electric fields. It is expected that electric fields, resulting at least partly from the difference between the work functions of the electrode metals, would move the electrons and ions to their respective electrodes. The open-circuit potential of the cell is expected to be 1.62 V - equal to the difference between the work functions of iridium and zirconium. Unlike in a solid-state energy conversion medium, the impingement of energetic a particles would not give rise to displacement damage in the liquid gallium. Hence, the cell should have a long life, limited only by the half-life of Cm-244. A cell having a volume less than 25 cu mm, containing 1 curie of Cm-244 (the curie is a unit of radioactivity equal to 3.7 10(exp 10) disintegrations per second) is expected to deliver a current between 7 and 12 mA, which, at the expected open-circuit potential, would provide a power in the approximate range of 11 to 20 mW.

Patel, Jagdish U.↗
DOE OSTI2022

ACuZrQ 3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity

ACuZrQ 3 (A = Rb, Cs; Q = S, Se, Te) were synthesized as black platelet crystals. RbCuZrS 3 , RbCuZrSe 3 , and CsCuZrS 3 crystallize in the KCuZrSe 3 structure type with space group Cmcm, and RbCuZrTe 3 and CsCuZrTe 3 crystallize in the lower symmetry space group Pnma. The tellurides exhibit a second order Jahn-Teller distortion with off-centering of Zr in its octahedral environment. The magnitude of the distortion is larger in RbCuZrTe 3 than in CsCuZrTe 3 . The structures of beta-CsCuS 4 and Rb 2 Cu 5 Te 5 were also determined. CsCuZrS 3 melts at 910 C-circle and exhibits partial decomposition upon heating at 275 C-circle, while CsCuZrTe 3 melts incongruently. Our DFT calculations of RbCuZrQ 3 (Q = S, Se) and CsCuZrS 3 indicate direct gap semiconductors in agreement with experiments. ACuZrTe 3 (A = Rb, Cs) were calculated to be metals which was confirmed for RbCuZrTe 3 with variable temperature conductivity measurements and consistent with heat capacity measurements. Spectroscopic measurements found a bandgap and work function of 1.44(5) eV and 4.89(5) eV for RbCuZrS 3 and 0.95(5) eV and 4.67(5) eV for RbCuZrSe 3 , respectively. Finally, RbCuZrTe 3 did not exhibit an optical bandgap and has a work function of 4.64(5) eV. RbCuZrTe 3 exhibits a low thermal conductivity under 0.5 W m -1 K -1 at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Revealing nanomechanical deformation at the interface and degradation in all-thin-film inorganic electrochromic devices

Recently, progress in electrochromic (EC) devices has been made in optimizing electrode and device configurations and performance. However, the ion insertion/de-insertion induced charge transfer (CT) nanomechanical effect has remained unexplored, i.e., repetitive electrode size changes at the nanoscale and stress/strain generated during electrochemical cycling, which is the focus of this work due to its intimate correlation with the elastic and plastic deformation at the interface. Considering the intervalence electrons, excellent electrochemical kinetics, and dramatic color changes, tungsten oxide (WO 3 ) and nickel oxide (NiO) films are configured as the EC cathode and anode materials, respectively, within a full device. Upon extended cycles (>10 000), the void generation and delamination that occurred at the interface account for performance decay. Encouraged by the findings, nanoindentation mechanical tests and electrical kelvin probe force microscopy were employed to investigate the CT induced effects at the interface. There is a dramatic increase of up to 45% in the elastic Young's modulus in colored/charged WO 3 at ~40 mC cm -2 . Here, the correlation between CT and synergistic mechanical effect is interpreted by the Lippman equation. Interestingly, despite the charged state (colored; lithiated) with a relatively flat morphology bringing an ~3.4 times higher electrostatic surface potential, the electrical work function unexpectedly decreases, arising from the dominant effect of the dipole layer potential over the chemical potential. The interatomic cohesive energy and equilibrium distance increase bury the seeds for mechanical deformation in the long run. This work provides fundamental insights into electro-chemo mechanics and interdisciplinary concerted interfacial effects at the nano/atomic level. The dependence of surface potential, stress, work function, and cohesive energy on electrochemical kinetics has been interpreted.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Optimal thermionic energy conversion with established electrodes for high-temperature topping and process heating

Applied research-and-technology (ART) work reveals that optimal thermionic energy conversion (TEC) with approximately 1000 K to approximately 1100 K collectors is possible using well established tungsten electrodes. Such TEC with 1800 K emitters could approach 26.6% efficiency at 27.4 W/sq cm with approximately 1000 K collectors and 21.7% at 22.6 W/sq cm with approximately 1100 K collectors. These performances require 1.5 and 1.7 eV collector work functions (not the 1 eV ultimate) with nearly negligible interelectrode losses. Such collectors correspond to tungsten electrode systems in approximately 0.9 to approximately 6 torr cesium pressures with 1600 K to 1900 K emitters. Because higher heat-rejection temperatures for TEC allow greater collector work functions, interelectrode loss reduction becomes an increasingly important target for applications aimed at elevated temperatures. Studies of intragap modifications and new electrodes that will allow better electron emission and collection with lower cesium pressures are among the TEC-ART approaches to reduced interelectrode losses. These solutions will provide very effective TEC to serve directly in coal-combustion products for high-temperature topping and process heating. In turn this will help to use coal and to use it well.

Morris, J. F.↗
DOE OSTI2020

Thermionic emission and energy conversion

This project worked on development of a transformative heat-to-electricity conversion device based on thermionic energy conversion. The research provided a unique opportunity to transform the thermionics technology of the 1950-1990s by applying modern materials and 21st century wafer-scale fabrication methods. Research was conducted to further development of a thermionic energy converter based on modern microfabrication and new low work function anode materials that can surpass all other forms of direct heat-to-electricity conversion. This project completed the following goals: (1) Developed components for use in thermionic energy converters and electron emission devices, including electrode materials for electron emission and electron absorption with ultimate work functions below 5 eV; (2) Designed and fabricated thermionic devices for energy conversion and electron emission based on the components developed in (1); (3) Engineered test systems to characterize electronic, thermal, and mechanical properties of thermionic devices and electron emitters and their components, and test devices and components designed and fabricated in (1) and (2); and (4) Developed theoretical modeling capabilities in support of these technical objectives.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗
NASA NTRS1994

Geometry and Unoccupied Electronic States of Ba and BaO on W(001)

A study aimed at understanding the geometrical and electronic properties of barium and oxygen coadsorbed on the tungsten(001) surface has been carried out by means of work-function measurements (Delta-phi), Auger-electron spectroscopy, low-energy electron diffraction, inverse photoelectron spectroscopy, and relativistic-electronic-structure calculations. A report of the experimental measurements and a comparison with theoretical results from embedded-cluster-model calculations are presented. Our experimental studies show that the work function of the W(001) surface (phi = 4.63 eV) is lowered to approximately 2.3-2.4 eV by coadsorption of 1 ML of Ba and O regardless of the order of deposition of these two species. The technique of IPS in the isochromat mode was used to determine the unoccupied electronic-energy band structure for ordered c (2 X 2) Ba and O layers on W(001). Several spectral features are observed above the Fermi level (E(F)), which we assign to transitions into Ba and W d-states. The measured two-dimensional electronic band structure is independent of the order of Ba and O deposition. Using embedded-cluster-model calculations, we investigated two possible adsorption configurations of an ordered c(2 X 2) adlayer of Ba and O on W(001): 'tilted,' where Ba and O are placed on alternate fourfold-hollow sites, and 'upright,' where the adsorbed atoms lay above the same site with Ba outer-most. The calculated densities of states for the tilted geometry show distinct peaks above E(F) originating from Ba and W d-orbitals and are in good agreement with the experimental results.

Lamouri, A.↗