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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Reshaping of Truncated Pd Nanocubes: Energetic and Kinetic Analysis Integrating Transmission Electron Microscopy with Atomistic-Level and Coarse-Grained Modeling

Stability against reshaping of metallic fcc nanocrystals synthesized with tailored far-from-equilibrium shapes is key to maintaining optimal properties for applications such as catalysis. Yet Arrhenius analysis of experimental reshaping kinetics, and appropriate theory and simulation, is lacking. As such, we use TEM to monitor the reshaping of Pd nanocubes of ~25 nm side length between 410 °C (over ~4.5 h) and 440 °C (over ~0.25 h), extracting a high effective energy barrier of E eff ≈ 4.6 eV. We also provide an analytic determination of the energy variation along the optimal pathway for reshaping that involves transfer of atoms across the nanocube surface from edges or corners to form new layers on side {100} facets. The effective barrier from this analysis is shown to increase strongly with the degree of truncation of edges and corners in the synthesized nanocube. Theory matches experiment for the appropriate degree of truncation. In addition, we perform simulations of a stochastic atomistic-level model incorporating a realistic description of diffusive hopping for undercoordinated surface atoms, thereby providing a visualization of the initial reshaping process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Enhanced Selectivity for C 2 H 4 Production from C 2 H 6 on Partially Chlorinated IrO 2 (110) Surfaces

Modifying metal oxide surfaces to limit their oxidizing activity can provide a means of improving catalytic selectivity toward the partial oxidation of light alkanes. Here, in this study, we investigated the oxidation of C 2 H 6 on Cl-modified IrO 2 (110) surfaces using temperature-programmed reaction spectroscopy (TPRS) and first-principles microkinetic modeling. We find that substituting Cl for O in the IrO 2 (110) surface enhances the selectivity for C 2 H 6 conversion to C 2 H 4 during TPRS by suppressing extensive oxidation to CO x products, while also either enhancing C 2 H 4 production or altering it to a lesser extent, depending on the initial C 2 H 6 coverage. The C 2 H 4 selectivity increased with increasing C 2 H 6 and Cl coverage, but reached a limiting value below 50%. The Cl coverage changed negligibly during C 2 H 6 oxidation, and the surface reactivity decreased only marginally for Cl coverages up to 0.5 ML (monolayer). TPRS simulations using a microkinetic model predict C 2 H 4 and CO x product yields as a function of the Cl coverage that agree closely with the experimental results. According to the simulations, C 2 H 6 conversion to C 2 H 4 occurs on Cl-IrO 2 (110) by the hydrogenation of C 2 H 3 * species adsorbed in blocked states, in which neighboring sites are occupied only by unreactive HO and Cl species. The microkinetic modeling shows that H-hopping away from surface HO groups provides a relatively efficient route for C 2 H 3 * to escape blocked configurations and dehydrogenate, and that this process can limit the C 2 H 4 selectivity on Cl-IrO 2 (110) under the conditions studied. Overall, our results demonstrate that Cl-substitution into IrO 2 (110) enhances the selectivity for C 2 H 4 production from C 2 H 6 and provides insights into the reaction mechanism that can guide strategies to further improve the C 2 H 4 selectivity.

IrO2↗
DOE OSTI2022

Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO 2

We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO 2 based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relatively insensitive to choice of exchange correlation functional. In addition, the representation of spin in the system and use of an extended Hubbard U correction has only a small effect on hydrogen point defect formation energies when the PuO 2 lattice is held fixed at the experimental density. We then compute approximate activation energies for transitions between hydrogen interstitial sites seeded by a semi-empirical quantum model and determine the quantum tunneling enhancement relative to classical kinetic rates. Our model indicates that diffusion rates in H/PuO 2 systems could be enhanced by more than one order of magnitude at ambient conditions and that these effects persist at high temperature. The method we propose here can be used as a fast screening tool for assessing possible quantum nuclear vibrational effects in any number of condensed phase materials and surfaces, where hydrogen hopping tends to follow well defined minimum energy pathways.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Abstract The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym, a deep reinforcement learning (DRL) environment for predicting the thermal surface reconstruction pathways and their associated kinetic barriers in crystalline solids under reaction conditions. The DRL agent iteratively changes the positions of atoms in the near-surface region to generate kinetic pathways to accessible local minima involving changes in the surface compositions. We showcase our agent by predicting the surface reconstruction pathways of a ternary Ni 3 Pd 3 Au 2 (111) alloy catalyst. Our results show that the DRL agent can not only explore more diverse surface compositions than the conventional minima hopping method, but also generate the kinetic surface reconstruction pathways. We further demonstrate that the kinetic pathway to a global minimum energy surface composition and its associated transition state predicted by our agent is in good agreement with the minimum energy path predicted by nudged elastic band calculations.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Human Exploration of Phobos

This study developed, analyzed, and compared mission architectures for human exploration of Mars' Moons within the context of an Evolvable Mars Campaign. METHODS: All trades assumed conjunction class missions to Phobos (approximately 500 days in Mars system) as it was considered the driving case for the transportation architecture. All architectures assumed that the Mars Transit Habitat would remain in a High Mars Orbit with crewmembers transferring between HMO and Phobos in a small crew taxi vehicle. A reference science / exploration program was developed including performance of a standard set of tasks at 55 locations on the Phobos surface. Detailed EVA timelines were developed using realistic flight rules to accomplish the reference science tasks using exploration systems ranging from jetpacks to multi-person pressurized excursion vehicles combined with Phobos surface and orbital (L1, L4/L5, 20km Distant Retrograde Orbit) habitat options. Detailed models of propellant mass, crew time, science productivity, radiation exposure, systems and consumables masses, and other figures of merit were integrated to enable quantitative comparison of different architectural options. Options for pre-staging assets using solar electric propulsion (SEP) vs. delivering all systems with the crew were also evaluated. Seven discrete mission architectures were evaluated. RESULTS: The driving consideration for habitat location (Phobos surface vs. orbital) was radiation exposure, with an estimated reduction in cumulative mission radiation exposure of up to 34% (vs. Mars orbital mission) when the habitat is located on the Phobos surface, compared with only 3-6% reduction for a habitat in a 20km DRO. The exploration utility of lightweight unpressurized excursion vehicles was limited by the need to remain within 20 minutes of Solar Particle Event radiation protection combined with complex GN&C systems required by the non-intuitive and highly-variable gravitational environment. Two-person pressurized excursion vehicles as well as mobile surface habitats offer significant exploration capability and operational benefits compared with unpressurized EVA mobility systems at the cost of increased system and propellant mass. Mechanical surface translation modes (i.e. hopping) were modeled and offer potentially significant propellant savings and the possibility of extended exploration operations between crewed missions. Options for extending the utilization of the crew taxi vehicle were examined, including use as an exploration asset for Phobos surface exploration (when combined with an alternate mobility system) and as an EVA platform, both on Phobos and for contingency EVA on the Mars Transit Habitat. CONCLUSIONS: Human exploration of Phobos offers a scientifically meaningful first step towards human Mars surface missions that develops and validates transportation, habitation, and exploration systems and operations in advance of the Mars landing systems.

Abercromby, Andrew F. J.↗
NASA NTRS2018

Triton Hopper: Exploring Neptune's Captured Kuiper Belt Object

Neptune's moon Triton is a fascinating object, a dynamic moon with an atmosphere, and geysers. Triton is unique in the outer solar system in that it is most likely a captured Kuiper belt object (KBO), a leftover building block of the solar system. When Voyager flew by it was the coldest body yet found in our solar system (33 degrees Kelvin) and had volcanic activity, geysers, and a thin atmosphere. It is covered in ices made from nitrogen, water, and carbon-dioxide, and shows surface deposits of tholins, organic compounds that may be precursor chemicals to the origin of life. Exploring Triton will be a challenge well beyond anything done in previous missions; but the unique environment of Triton also allows some new possibilities for mobility. We developed a conceptual design of a Triton Hopping probe that both analyzes the surface and collects it for use to propel its hops. The Hopper would land near the South Pole in 2040 where geysers have been detected. Depending the details of propulsion chosen the Hopper should be able to jump over 300 kilometers in 60 hops or less, exploring the surface and thin atmosphere on its way. This craft will autonomously carry out detailed scientific investigations on the surface, below the surface (drilling) and in the upper atmosphere to provide unprecedented knowledge of a KBO-turned moon and expanding NASA's existing capabilities in deep space planetary exploration to include Hoppers using different ices for propellant. Triton is roughly 2700 kilometers in diameter with a surface of mostly frozen nitrogen, mostly water ice crust and core of metal and rock. Its gravity is half that of Earth's Moon and its atmosphere is 170,000th of Earth's or 0.3 of Mars.The mission concept studied investigated the full surface and atmospheric phenomenon: chemical composition of surface and near subsurface materials, the thin atmosphere, volcanic and geyser activity. Measurements of all these aspects of Triton's unique environment can only be made through focused in-situ exploration with a well-instrumented craft. And this craft will be provided revolutionary mobility, nearly global, using in-situ ices as propellants. While other concepts have looked at gathering gases at Mars to propel a hopper, long periods of time are needed to gather the thin CO2 atmosphere. Several gases, mainly nitrogen are on the surface in a readily dense ice form and just need to be picked up, vaporized and used for propellant.

low conductivity materials↗
NASA NTRS2015

Phobos Mobility Simulation

Phobos, the larger of Mars' moons, provides a potential staging location for human exploration of the Martian surface. Its low gravity (about 1/200th of Earth) and lack of atmosphere makes it an attractive destination before a more complex human landing on Mars is attempted. While easier to approach and depart than Mars itself, Phobos provides unique challenges to visiting crews. It is irregularly shaped, so its local gravitational field does not always point straight down with respect to the visible horizon. It is very close to Mars and tidally locked, so the Martian gravity gradient and applied acceleration greatly affect the perceived surface gravity direction and magnitude. This simulation allows the assessment of unique mobility approaches on the surface of Phobos, including hopping in particular.

Bielski, Paul↗
NASA NTRS2022

Gravity Poppers: Hopping Probes for the Internal Mapping of Small Solar System Bodies

This paper presents the results of NIAC Phase I study into the feasibility of a novel mission architecture for highresolution gravity science on small Solar System bodies. The “Gravity Poppers” mission concept (see Fig. 1) consists of a swarm of small, minimalistic probes that are deployed from a mother spacecraft to the surface of a small body and which periodically and randomly hop around the surface. By tracking the ballistic sub-orbital trajectories of this hopping swarm, a very high resolution gravity field can be measured, which can then be used to answer a number of scientific questions of interest regarding the interior mass distribution of the body. This paper describes the three core focus areas of our study to demonstrate concept feasibility: (1) the design of hopping probes to be small, simple, robust, and “visible” to a distant spacecraft, (2) the tracking strategy for detecting and estimating the trajectories of a large number of ballistic probes, and (3) the algorithmic framework by which such measurements can be used to estimate the body’s gravity field. Our results suggest the ability to estimate the gravity field of a 500m asteroid beyond degree-and-order 40 through days to weeks of optical tracking of several LED-strobing probes, with a mass of only 200 g each. Collectively, this study demonstrates that the high-resolution gravity mapping of small body interiors is technically possible, economically feasible, and would enable a compelling set of science objectives aligned with NASA’s goals in planetary science, planetary defense, and future interests in resource prospecting.

McMahon, Jay↗
NASA NTRS2021

Gravity Poppers: Hopping Probes for the Interior Mapping of Small Solar System Bodies

This study investigated a novel mission architecture for high-resolution gravity science on small Solar System bodies. The “Gravity Poppers” mission concept consists of a swarm of small, minimalistic probes that would be deployed from a mother spacecraft to the surface of a small body and which would periodically and randomly hop around the surface. By tracking the ballistic sub-orbital trajectories of this hopping swarm, a very high-resolution gravity field can be measured, which can then be used to answer a number of scientific questions of interest regarding the interior mass distribution of the body.

NIAC Phase I↗
DOE OSTI2021

Vacancy surface migration mechanisms in dilute nickel-chromium alloys

We investigate the unitary mechanisms related to the surface migration of vacancies in dilute Ni-Cr alloys via first-principle calculations. We survey a complete set of surface and sub-surface migration paths for vacancies near the (100) free surface and calculate the corresponding migration barriers. Our results show that a vacancy migrating towards the free surface will face lower energy barriers to migrate via atomic exchange with a neighboring Cr atom rather than with a Ni atom. Once a vacancy reaches the free surface, it will be trapped there. Our results also reveal that, when a Cr atom sits in the atomic plane just below the free surface, any in-plane vacancy hopping jump that would result in the vacancy sitting on top a subsurface Cr atom is energetically unfavorable. Taken together, these fundamental unitary surface migration mechanisms offer insights into the complex interactions between surface segregation and vacancy migration phenomena in Ni-Cr-based alloys.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Steerable Hopping Six-Legged Robot

The figure depicts selected aspects of a six-legged robot that moves by hopping and that can be steered in the sense that it can be launched into a hop in a controllable direction. This is a prototype of hopping robots being developed for use in scientific exploration of rough terrain on remote planets that have surface gravitation less than that of Earth. Hopping robots could also be used on Earth, albeit at diminished hopping distances associated with the greater Earth gravitation. The upper end of each leg is connected through two universal joints to an upper and a lower hexagonal frame, such that the tilt of the leg depends on the relative position of the two frames. Two non-back-driveable worm-gear motor drives are used to control the relative position of the two frames along two axes 120 apart, thereby controlling the common tilt of all six legs and thereby, further, controlling the direction of hopping. Each leg includes an upper and a lower aluminum frame segment with a joint between them. A fiberglass spring, connected via hinges to both segments, is used to store hopping energy prior to launch into a hop and to cushion the landing at the end of the hop. A cable for loading the spring is run into each leg through the center of the universal joints and then down along the center lines of the segments to the lower end of the leg. A central spool actuated by a motor with a harmonic drive and an electromagnetic clutch winds in all six cables to compress all six springs (thereby also flexing all six legs) simultaneously. To ensure that all the legs push off and land in the same direction, timing- belt pulley drives are attached to the leg segments, restricting the flexing and extension of all six legs to a common linear motion. In preparation for a hop, the spool can be driven to load the spring legs by an amount corresponding to a desired hop distance within range. The amount of compression can be computed from the reading of a shaft-angle encoder that indicates the amount by which the spool has been turned. When the robot is ready to hop, the electromagnetic clutch disengages the motor from the spool, thus releasing the cable restraints on the springs and allowing the springs to extend all six legs simultaneously.

Younse, Paulo↗
NASA NTRS2017

Spacecraft/Rover Hybrids for the Exploration of Small Solar System Bodies: Final Report: NASA NIAC - Phase II Study

This study investigated a mission architecture that allows the systematic and affordable in-situ exploration of small solar system bodies, such as asteroids, comets, and Martian moons (Figure 1). The architecture relies on the novel concept of spacecraft/rover hybrids,which are surface mobility platforms capable of achieving large surface coverage (by attitude controlled hops, akin to spacecraft flight), fine mobility (by tumbling), and coarse instrument pointing (by changing orientation relative to the ground) in the low-gravity environments(micro-g to milli-g) of small bodies. The actuation of the hybrids relies on spinning three internal flywheels. Using a combination of torques, the three flywheel motors can produce a reaction torque in any orientation without additional moving parts. This mobility concept allows all subsystems to be packaged in one sealed enclosure and enables the platforms to be minimalistic. The hybrids would be deployed from a mother spacecraft, which would act as a communication relay to Earth and would aid the in-situ assets with tasks such as localization and navigation (Figure 1). The hybrids are expected to be more capable and affordable than wheeled or legged rovers, due to their multiple modes of mobility (both hopping and tumbling), and have simpler environmental sealing and thermal management (since all components are sealed in one enclosure, assuming non-deployable science instruments). In summary, this NIAC Phase II study has significantly increased the TRL (Technology Readiness Level) of the mobility and autonomy subsystems of spacecraft/rover hybrids, and characterized system engineering aspects in the context of a reference mission to Phobos. Future studies should focus on improving the robustness of the autonomy module and further refine system engineering aspects, in view of opportunities for technology infusion.

mobility platforms↗
DOE OSTI2023

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N’s, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Investigation of the electrical conduction mechanisms in P-type amorphous germanium electrical contacts for germanium detectors in searching for rare-event physics

For the first time, electrical conduction mechanisms in the disordered material system is experimentally studied for p-type amorphous germanium (a-Ge) used for high-purity Ge detector contacts. The localization length and the hopping parameters in a-Ge are determined using the surface leakage current measured from three high-purity planar Ge detectors. The temperature dependent hopping distance and hopping energy are obtained for a-Ge fabricated as the electrical contact materials for high-purity Ge planar detectors. As a result, we find that the hopping energy in a-Ge increases as temperature increases while the hopping distance in a-Ge decreases as temperature increases. The localization length of a-Ge is on the order of 2.13$^{-0.05}_{+0.07}$A° to 5.07$^{0.83}_{+2.58}$A°,depending on the density of states near the Fermi energy level within bandgap. Using these parameters, we predict that the surface leakage current from a Ge detector with a-Ge contacts can be much smaller than one yocto amp (yA) at helium temperature, suitable for rare-event physics searches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2015

NASAs Evolvable Mars Campaign: Mars Moons Robotic Precursor

Human exploration missions to the moons of Mars are being considered within NASA's Evolvable Mars Campaign (EMC) as an intermediate step for eventual human exploration and pioneering of the surface of Mars. A range of mission architectures is being evaluated in which human crews would explore one or both moons for as little as 14 days or for as long as 500 days with a variety of orbital and surface habitation and mobility options being considered. Relatively little is known about the orbital, surface, or subsurface characteristics of either moon. This makes them interesting but challenging destinations for human exploration missions during which crewmembers must be able to effectively conduct scientific exploration without being exposed to undue risks due to radiation, dust, micrometeoroids, or other hazards. A robotic precursor mission to one or both moons will be required to provide data necessary for the design and operation of subsequent human systems and for the identification and prioritization of scientific exploration objectives. This paper identifies and discusses considerations for the design of such a precursor mission based on current human mission architectures. Objectives of a Mars' moon precursor in support of human missions are expected to include: 1) identifying hazards on the surface and the orbital environment at up to 50-km distant retrograde orbits; 2) collecting data on physical characteristics for planning of detailed human proximity and surface operations; 3) performing remote sensing and in situ science investigations to refine and focus future human scientific activities; and 4) prospecting for in situ resource utilization. These precursor objectives can be met through a combination or remote sensing (orbital) and in-situ (surface) measurements. Analysis of spacecraft downlink signals using radio science techniques would measure the moon's mass, mass distribution, and gravity field, which will be necessary to enable trajectory planning. Laser altimetry would precisely measure the moon's shape and improve the accuracy of radio science measurements. A telescopic imaging camera would map the moon at submeter resolution and photograph selected areas of interest at subcentimeter resolution and a visible and near-infrared (0.4-3.0 mm) imaging spectrograph would produce a global map of mineral composition variations at a resolution of tens of meters and maps of selected areas of interest at meter resolution. Additional remote sensing capabilities could include a thermal infrared imager (heat flow, thermal inertia, and grain size distributions), a gamma-ray and neutron detector (atomic composition), a ground-penetrating radar (internal structure), and a magnetometer and Langmuir probe (magnetic properties and plasma field). Once on the surface of Phobos or Deimos, necessary instrumentation would include a penetrometer (regolith compressive strength), a motion-imagery camera (to observe the penetrometer tests before, during, and after contact), a dust-adhesion witness plate and camera (dust levitation), a microimager (dust particle sizes and shapes), and an alpha-proton-X-ray, X-ray fluorescence, Mossbauer, or Raman spectrometer (atomic and mineral composition of surface materials) and an optional temperature probe (regolith thermal properties). A variety of robotic mission design options to enable both orbital and surface measurements are being considered that include fully integrated and modular approaches. In-situ measurements from at least one surface location would be required, with additional measurement locations possible through use of multiple landers, through propulsive relocation of a single lander, or through electromechanical surface translation by a walking or hopping lander vehicle, which could also serve to evaluate such mobility capabilities for subsequent human missions. Preliminary orbital analysis suggests that remote sensing would likely be performed while in a distant retrograde orbit around the target moon. Mission design options to enable characterization of both Mars’ moons in a single mission are also being studied.

Gernhardt, Michael L.↗
DOE OSTI2022

Hot-lines topology and the fate of the spin resonance mode in three-dimensional unconventional superconductors

In the quasi-two-dimensional (quasi-2D) copper- and iron-based superconductors, the onset of superconductivity is accompanied by a prominent peak in the magnetic spectrum at momenta close to the wave-vector of the nearby antiferromagnetic state. Such a peak is well described in terms of a spin resonance mode, i.e., a spin-1 exciton theoretically predicted for quasi-2D superconductors with a sign-changing gap. The same theories, however, indicate that such a resonance mode should be absent in a three-dimensional (3D) system with a spherical Fermi surface. This raises the question of the fate of the spin resonance mode in layered unconventional superconductors that are not strongly anisotropic, such as certain heavy-fermion compounds and potentially the newly discovered nickelate superconductor NdNiO 2 . Here, we use the random phase approximation to calculate the dynamical spin susceptibility of 3D superconductors with a d x 2 –y 2 -wave gap symmetry and corrugated cylindrical-like Fermi surfaces. By varying the out-of-plane hopping anisotropy t z /t, we demonstrate that the appearance of a spin resonance mode is determined by the topology of the hot lines, i.e., lines on the Fermi surface that are connected by the magnetic wave vector. For an in-plane antiferromagnetic wave vector, the hot lines undergo a topological transition from open lines to closed loops at a critical t z /t value. The closed hot lines cross the nodal superconducting lines, making the spin resonance mode overdamped and incoherent. In contrast, for an out-of-plane antiferromagnetic wave vector, the hot lines remain open and the spin resonance mode remains sharp. We discuss the experimental implications of our results for the out-of-plane dispersion of the spin resonance mode and, more generally, for inelastic neutron scattering experiments on unconventional superconductors.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Apollo 15 time and motion study

A time and motion study of Apollo 15 lunar surface activity led to examination of four distinct areas of crewmen activity. These areas are: an analysis of lunar mobility, a comparative analysis of tasks performed in 1-g training and lunar EVA, an analysis of the metabolic cost of two activities that are performed in several EVAs, and a fall/near-fall analysis. An analysis of mobility showed that the crewmen used three basic mobility patterns (modified walk, hop, side step) while on the lunar surface. These mobility patterns were utilized as adaptive modes to compensate for the uneven terrain and varied soil conditions that the crewmen encountered. A comparison of the time required to perform tasks at the final 1-g lunar EVA training sessions and the time required to perform the same task on the lunar surface indicates that, in almost all cases, it took significantly more time (on the order of 40%) to perform tasks on the moon. This increased time was observed even after extraneous factors (e.g., hardware difficulties) were factored out.

Kubis, J. F.↗
DOE OSTI2020

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗