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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Pressure-Induced Metal-like Transport and Magnetoresistance in a Au 2+ –Au 3+ Halide Perovskite

The Cs 4 Au II Au III 2 Cl 12 perovskite (1), featuring AuCl 4 trimers separated by vacancies, enables the first high-pressure study of Au 2+/3+ mixed-valence. Our computational analysis of the gold frontier orbitals suggests that the Au 2+ →Au 3+ intervalence charge transfer (IVCT) occurs across the vacancies. Computational structures indicate that these vacancies rapidly shrink with pressure and the Au 2+ and Au 3+ coordination spheres become very similar at the phase transition to nearly cubic symmetry at ca. 15 GPa─enabling facile IVCT. Although the activation energy of conductivity of 0.73(4) meV and far-infrared absorption indicate a small but nonzero bandgap, ambient thermal energy drives the IVCT, affording metallic properties: prominent infrared reflectivity and transport values of 10 2 S·cm –1 . This prompted us to perform the first high-pressure studies of magnetoresistance (MR) and Hall effect in halide perovskites. At 16 GPa, the MR increases by 9.3% at 2 K and 9 T; this value is maintained up to 27 GPa, when a local distortion drives electronic localization. By globally fitting the MR and Hall resistance to a two-carrier model we quantify how the carrier densities and mobilities evolve with pressure. Thus, metal-like transport and MR in 1 is driven by a pressure-induced transition from localized to partially delocalized mixed-valence.

Deschene, Christina R. [Stanford University, CA (U↗
NASA NTRS1991

The 1991 International Conference on Aging Aircraft and Structural Airworthiness

Civil aviation serves a strategic interest to the United States. Thus, the need to maintain a high standard of aviation safety is axiomatic. While the industry has witnessed phenomenal growth in the past two decades, the proportion of aging aircraft in air carrier fleets has been ever increasing-a trend that is projected to continue. Certain events which occurred in 1988 and previous years and public concern about the safety of the high time aircraft led to an International Conference on Aging Aircraft in Washington, D.C., during which a number of aviation safety related issues applicable to aging aircraft were raised and discussed among the conference participants. Various groups that have a vital stake in commercial aviation made certain recommendations which led to the formation of a task force and a broad undertaking involving the Federal Aviation Administration (FAA), the National Aeronautics and Space Administration (NASA), industry and international organizations to insure continued airworthiness of aging airplanes. At the same time, significant research and development programs were initiated by the FAA and NASA to complement the broader effort. In view of the success of the 1988 conference, the FAA desired that conferences be held annually to disseminate information on the status of the task force's activities on aircraft certification and airline maintenance related issues and to offer a forum for participation by all interested parties. Thus, the 2nd International Conference was held in 1989 in Baltimore and the third in the series in 1990 in Bordeaux, France. Both of them, like the first conference, attracted rousing attendance and interest. Thus, the stage was set for organizing the 4th International Conference in 1991. By 1991, the FAA and NASA research programs were yielding significant results, a consideration that led to a larger segment of the 4th International Conference Program being devoted to presentations about the impact of the research on the other activities of the task group. Agreement had also been reached between the FAA and NASA to coordinate and integrate their respective program activities. Hence, NASA was co-opted as a sponsor of the conference. A group consisting of Mr. Stephen Erickson of the Air Transport Association of America, Mr. Jesse Lewis and Mr. Richard Johnson of the FAA, and Mr. Thomas Crooker of NASA was formed to organize the conference. The members of the group are owed special thanks for their efforts that ensured the success of the conference.

Aging Aircraft↗
NASA NTRS1994

Effect of resistance training on muscle use during exercise

This study examined the effect of resistance training on exercise-induced contrast shift in magnetic resonance (MR) images. It was hypothesized that a given load could be lifted after training with less muscle showing contrast shift, thereby suggesting less muscle was used to perform the exercise. Nine males trained the left quadriceps femoris (QF) muscle 2 days/wk for 9 wk using 3-6 sets of 12 knee extensions each day. The right QF served as a control. Exercise-induced contrast shifts in MR images evoked by each of three bouts of exercise (5 sets of 10 knee extensions with a load equal to 50, 75, and 100% of the maximum pretraining load that could be lifted for 5 sets of 10 repetitions) were quantified pre- and posttraining. MR image contrast shift was quantified by determining QF cross-sectional area (CSA) showing increased spin-spin relaxation time. One repetition maximum increased 14% in the left trained QF and 7% in the right untrained QF. Left QF CSA increased 5%, with no change in right QSF CSA. Left QF CSA showing contrast shift was less after each bout of the exercise test posttraining. This was also true, to a lesser extent, for the right QF at the higher two loads. The results suggest that short-term resistance training reduces MR image contrast shift evoked by a given effort, thereby reflecting the use of less muscle to lift the load. Because this response was evident in both trained and contralateral untrained muscle, neural factors are suggested to be responsible. The consequence of this adaptation could be to increase 'stress' per unit area of active muscle during the course of training and thereby evoke hypertrophy.

Ploutz, Lori L.↗
NASA NTRS1995

Fourth Report of the Task Force on the Shuttle-Mir Rendezvous and Docking Missions

On December 6, 1994, the NASA Administrator, Mr. Daniel Goldin, requested that Lt. Gen. Thomas P. Stafford, in his role as the Chairman of the NASA Advisory Council Task Force on the Shuttle-Mir Rendezvous and Docking Missions, lead a team composed of several Task Force members and technical advisors' to Russia with the goal of reviewing preparations and readiness for the upcoming international Space Station Phase 1 missions. In his directions to Gen. Stafford, Mr. Goldin requested that the review team focus its initial efforts on safety of flight issues for the following Phase 1A missions: the Soyuz TM-21 mission which will carry U.S. astronaut Dr. Norman Thagard and cosmonauts Lt. Col. Vladimir Dezhurov and Mr. Gennady Strekalov aboard a Soyuz spacecraft to the Mir Station; the Mir 18 Main Expedition during which Thagard and his fellow cosmonauts, Dezhurov and Strokalov, will spend approximately three months aboard the Mir Station; the STS-71 Space Shuttle mission which will perform the first Shuttle-Mir docking, carry cosmonauts Col. Anatoly SoloViev and Mr. Nikolai Budarin to the Mir Station, and return Thagard, Dezhurov, and Strekalov to Earth.

Source record↗
NASA NTRS1998

Orion Nebula and Planetary Nebulae

This report summarizes the research performed at Rice University related to NASA-Ames University consortium grant NCC2-5199 during the two year period 1996 September 1 through 1998 August 31. The research program, titled Orion Nebula and Planetary Nebulae, involved the analysis of Hubble Space Telescope (HST) imagery and spectroscopy of the Orion Nebula and of the planetary nebulae NGC 6818 and NGC 6210. In addition, we analyzed infrared spectra of the Orion Nebula taken with the Infrared Space Observatory (ISO) The primary collaborators at NASA-Ames were Drs. R. H. Rubin, A. G. C. M. Tielens, S. W. J. Colgan, and S. D. Lord (Tielens & Lord has since changed institutions). Other collaborators include Drs. P. G. Martin (CITA, Toronto), G. J. Ferland (U. KY), J. A. Baldwin (CTIO, Chile), J. J. Hester (ASU), D. K. Walter (SCSU), and P. Harrington (U. MD). In addition to the Principal Investigator, Professor Reginald J. Dufour of the Department of Space Physics & Astronomy, the research also involved two students, Mr. Matthew Browning and Mr. Brent Buckalew. Mr. Browning will be graduating from Rice in 1999 May with a B.A. degree in Physics and Mr. Buckalew continues as a graduate student in our department, having recently received a NASA GSRP research fellowship (sponsored by Ames). The collaboration was very productive, with two refereed papers already appearing in the literature, several others in preparation, numerous meeting presentations and two press releases. Some of our research accomplishments are highlighted below. Attached to the report are copies of the two major publications. Note that this research continues to date and related extensions of it recently has been awarded time with the HST for 1999-2000.

Dufour, Reginald J.↗
NASA NTRS2000

Support to X-33/Reusable Launch Vehicle Technology Program

The Primary activities of Lee & Associates for the referenced Purchase Order has been in direct support of the X-33/Reusable Launch Vehicle Technology Program. An independent review to evaluate the X-33 liquid hydrogen fuel tank failure, which recently occurred after-test of the starboard tank has been provided. The purpose of the Investigation team was to assess the tank design modifications, provide an assessment of the testing approach used by MSFC (Marshall Space Flight Center) in determining the flight worthiness of the tank, assessing the structural integrity, and determining the cause of the failure of the tank. The approach taken to satisfy the objectives has been for Lee & Associates to provide the expertise of Mr. Frank Key and Mr. Wayne Burton who have relevant experience from past programs and a strong background of experience in the fields critical to the success of the program. Mr. Key and Mr. Burton participated in the NASA established Failure Investigation Review Team to review the development and process data and to identify any design, testing or manufacturing weaknesses and potential problem areas. This approach worked well in satisfying the objectives and providing the Review Team with valuable information including the development of a Fault Tree. The detailed inputs were made orally in real time in the Review Team daily meetings. The results of the investigation were presented to the MSFC Center Director by the team on February 15, 2000. Attached are four charts taken from that presentation which includes 1) An executive summary, 2) The most probable cause, 3) Technology assessment, and 4) Technology Recommendations for Cryogenic tanks.

Source record↗
NASA NTRS2000

X-Ray Astronomy

Dr. S. N. Zhang has lead a seven member group (Dr. Yuxin Feng, Mr. XuejunSun, Mr. Yongzhong Chen, Mr. Jun Lin, Mr. Yangsen Yao, and Ms. Xiaoling Zhang). This group has carried out the following activities: continued data analysis from space astrophysical missions CGRO, RXTE, ASCA and Chandra. Significant scientific results have been produced as results of their work. They discovered the three-layered accretion disk structure around black holes in X-ray binaries; their paper on this discovery is to appear in the prestigious Science magazine. They have also developed a new method for energy spectral analysis of black hole X-ray binaries; four papers on this topics were presented at the most recent Atlanta AAS meeting. They have also carried Monte-Carlo simulations of X-ray detectors, in support to the hardware development efforts at Marshall Space Flight Center (MSFC). These computation-intensive simulations have been carried out entirely on the computers at UAH. They have also carried out extensive simulations for astrophysical applications, taking advantage of the Monte-Carlo simulation codes developed previously at MSFC and further improved at UAH for detector simulations. One refereed paper and one contribution to conference proceedings have been resulted from this effort.

Wu, S. T.↗
NASA NTRS2003

Tropospheric Ozone Over a Tropical Atlantic Station in the Northern Hemisphere: Paramaribo, Surinam (6 deg N, 55 deg W)

We present an analysis of 2.5 years of weekly ozone soundings conducted at a new monitoring station in Paramaribo, Surinam (6 deg N,55 deg W). This is currently one of only three ozone sounding stations in the northern hemisphere (NH) tropics, and the only one in the equatorial Atlantic region. Paramaribo is part of the Southern Hemisphere ADditional Ozone Sounding program (SHADOZ). Due to its position close to the equator, the Inter Tropical Convergence Zone (ITCZ) passes over Paramaribo twice per year, which results in a semi-annual seasonality of many parameters including relative humidity and ozone. The dataset from Paramaribo is used to: (1) evaluate ozone variability relative to precipitation, atmospheric circulation patterns and biomass burning; (2) contrast ozone at the NH equatorial Atlantic with that at nearby southern hemisphere (SH) stations Natal (6 deg S,35 deg W) and Ascension (8 deg S,14 deg W); (3) compare the seasonality of tropospheric ozone with a satellite-derived ozone product: Tropical Tropospheric Ozone Columns from the Modified Residual method (MR-TTOC). We find that Paramaribo is a distinctly Atlantic station. Despite its position north of the equator, it resembles nearby SH stations during most of the year. Transport patterns in the lower and middle troposphere during February and March differ from SH stations, which leads to a seasonality of ozone with two maxima. MR-TTOC over Paramaribo does not match the observed seasonality of ozone due to the use of a SH ozone sonde climatology in the MR method. The Paramaribo ozone record is used to suggest an improvement for northern hemisphere MR-TTOC retrievals. We conclude that station Paramaribo shows unique features in the region, and clearly adds new information to the existing SHADOZ record.

Peters, W.↗
NASA NTRS2004

Modular, Reconfigurable, and Rapid Response Space Systems: The Remote Sensing Advanced Technology Microsatellite

Modular, Reconfigurable, and Rapid-response (MR(sup 2)) space systems represent a paradigm shift in the way space assets of all sizes are designed, manufactured, integrated, tested, and flown. This paper will describe the MR(sup 2) paradigm in detail, and will include guidelines for its implementation. The Remote Sensing Advanced Technology microsatellite (RSAT) is a proposed flight system test-bed used for developing and implementing principles and best practices for MR(sup 2) spacecraft, and their supporting infrastructure. The initial goal of this test-bed application is to produce a lightweight (approx. 100 kg), production-minded, cost-effective, and scalable remote sensing micro-satellite capable of high performance and broad applicability. Such applications range from future distributed space systems, to sensor-webs, and rapid-response satellite systems. Architectures will be explored that strike a balance between modularity and integration while preserving the MR(sup 2) paradigm. Modularity versus integration has always been a point of contention when approaching a design: whereas one-of-a-kind missions may require close integration resulting in performance optimization, multiple and flexible application spacecraft benefit &om modularity, resulting in maximum flexibility. The process of building spacecraft rapidly (< 7 days), requires a concerted and methodical look at system integration and test processes and pitfalls. Although the concept of modularity is not new and was first developed in the 1970s by NASA's Goddard Space Flight Center (Multi-Mission Modular Spacecraft), it was never modernized and was eventually abandoned. Such concepts as the Rapid Spacecraft Development Office (RSDO) became the preferred method for acquiring satellites. Notwithstanding, over the past 30 years technology has advanced considerably, and the time is ripe to reconsider modularity in its own right, as enabler of R(sup 2), and as a key element of transformational systems. The MR2 architecture provides a competitive advantage over the old modular approach in its rapid response to market needs that are difficult to predict both from the perspectives of evolving technology, as well as mission and application requirements.

Esper, Jaime↗
NASA NTRS1992

Cellular distribution of calmodulin and calmodulin-binding proteins in Vicia faba L

The distribution of calmodulin (CaM) and CaM-binding proteins within Vicia faba was investigated. Both CaM and CaM-binding proteins were found to be differentially distributed among organs, tissues, and protoplast types. CaM levels, on a per protein basis, were found to be the highest in leaf epidermis, containing 3-fold higher levels of CaM than in total leaf. Similarly, guard cell and epidermal cell protoplasts were also found to have higher levels of CaM than mesophyll cell protoplasts. 125I-CaM blot overlay assays were performed to qualitatively examine CaM-binding proteins in these protoplast types as well as in whole tissues and organs. CaM-binding proteins with Mr 52,000, 78,000, and 115,000 were common in all metabolically active plant parts. Unique CaM-binding protein bands were detected in guard cell protoplasts (Mr 39,000, 88,000), stems (Mr 45,000, 60,000, 64,000), and roots (Mr 62,000), suggesting the presence of specialized CaM-dependent processes in these cells and organs.

Non-NASA Center↗
NASA NTRS1997

High resolution magnetic resonance imaging of the calcaneus: age-related changes in trabecular structure and comparison with dual X-ray absorptiometry measurements

A high-resolution magnetic resonance imaging (MRI) protocol, together with specialized image processing techniques, was applied to the quantitative measurement of age-related changes in calcaneal trabecular structure. The reproducibility of the technique was assessed and the annual rates of change for several trabecular structure parameters were measured. The MR-derived trabecular parameters were compared with calcaneal bone mineral density (BMD), measured by dual X-ray absorptiometry (DXA) in the same subjects. Sagittal MR images were acquired at 1.5 T in 23 healthy women (mean age: 49.3 +/- 16.6 [SD]), using a three-dimensional gradient echo sequence. Image analysis procedures included internal gray-scale calibration, bone and marrow segmentation, and run-length methods. Three trabecular structure parameters, apparent bone volume (ABV/TV), intercept thickness (I.Th), and intercept separation (I.Sp) were calculated from the MR images. The short- and long-term precision errors (mean %CV) of these measured parameters were in the ranges 1-2% and 3-6%, respectively. Linear regression of the trabecular structure parameters vs. age showed significant correlation: ABV/TV (r2 = 33.7%, P < 0.0037), I.Th (r2 = 26.6%, P < 0.0118), I.Sp (r2 = 28.9%, P < 0.0081). These trends with age were also expressed as annual rates of change: ABV/TV (-0.52%/year), I.Th (-0.33%/year), and I.Sp (0.59%/year). Linear regression analysis also showed significant correlation between the MR-derived trabecular structure parameters and calcaneal BMD values. Although a larger group of subjects is needed to better define the age-related changes in trabecular structure parameters and their relation to BMD, these preliminary results demonstrate that high-resolution MRI may potentially be useful for the quantitative assessment of trabecular structure.

NASA Discipline Number 26-10↗
NASA NTRS1992

Prolactin variants in ram adenohypophyses vary with season

Secretion of PRL in sheep is affected by photoperiod being highest during the spring and summer, lowest in fall and winter. The objectives of this study were to determine if 1) the production of variant forms of PRL, and 2) immuno- and bioactivities of PRL (iPRL and bPRL) differ during times of the year selected to represent periods of low, transitional and high PRL secretion. Twelve mature rams were maintained on pasture and killed in October, December, and April (n = 4/month). Individual pituitary glands were dispersed, cells obtained, and fixed for immunocytochemical flow cytometry, extracted with 0.01 N NaHCO3 or cultured in serum-free, defined media. The Mr of PRL extracted from cells immediately following dispersion ranged from 14-140K, with significantly more bands greater than 40K being detected from rams sacrificed in December than from those killed in October and April (P less than 0.01). No bands of PRL greater than 25K were observed when samples were reduced with beta-mercaptoethanol prior to electrophoresis, indicating that the high Mr forms were disulfide-linked aggregates. Culture media from October and April contained variants of PRL that ranged from 22-40K but those greater than 25K were generally not observed from cells harvested during December. Extracts of cells after 24 h in culture contained fewer high Mr species during December than had been present in initial extracts from that month. In contrast, during April more high Mr intracellular forms were present after culture than had been detected prior to culture during that month. The percentage of lactotrophs averaged 50.0 +/- 2.5, 47.4 +/- 5.7, and 59.4 +/- 5.5 for October, December, and April, respectively. Initial lactotroph content (pg/lactotroph) of iPRL was higher (P = 0.06) in April (46.0 +/- 17.0) when compared to October and December (8.0 +/- 2.0 and 20.0 +/- 10.0, respectively). In contrast, the bPRL content of initial extracts was higher (P = 0.05) in December (267.0 +/- 68.0) than in October (101.0 +/- 35.0), but not than in April (190.0 +/- 70.0). Although iPRL and bPRL concentrations in culture media were similar for the 3 months, the intracellular iPRL (P less than 0.001) and bPRL (P less than 0.0001) content after culture was greatest during April. In summary, in addition to the well-documented seasonal changes in blood concentrations of PRL, different molecular forms of PRL were found within the pituitary at different times of the year and seasonal variations in iPRL and bPRL did not occur in parallel.

Non-NASA Center↗
NASA NTRS2009

Advanced Development Program for a 625 lbf thrust engine for Ares First Stage Roll Control System

NASA's new Ares Launch Vehicle will require twelve thrusters to provide roll control of the vehicle during the first stage firing. All twelve roll control thrusters will be located at the inter-stage segment that separates the solid rocket booster first stage from the second stage. NASA selected a mono propellant hydrazine solution and as a result awarded Aerojet-General a contract in 2007 for an advanced development program for an MR-80- series 625 Ibf vacuum thrust monopropellant hydrazine thruster. This thruster has heritage dating back to the 1976 Viking Landers and most recently for the 2011 Mars Science Laboratory. Prior to the Ares application, the MR-80-series thrusters had been equipped with throttle valves and not typically operated in pulse mode. The primary objective of the advanced development program was to increase the technology readiness level and retire major technical risks for the future flight qualification test program. Aerojet built on their heritage MR-80 rocket engine designs to achieve the design and performance requirements. Significant improvements to cost and lead-time were achieved by applying Design for Manufacturing and Assembly (DFMA) principles. AerojetGeneral has completed Preliminary and Critical Design Reviews, followed by two successful rocket engine development test programs. The test programs included qualification random vibration and firing lite that significantly exceed the flight qualification requirements. This paper discusses the advanced development program and the demonstrated capability of the MR-80C engine. Y;

Dawson, Matt↗
NASA NTRS2016

Development of a Magneto-Resistive Angular Position Sensor for Space Mechanisms

Magnetic microsystems in the form of magneto-resistive (MR) sensors are firmly established in automobiles and industrial applications. They are used to measure travel, angle, electrical current, or magnetic fields. MR technology opens up new sensor possibilities in space applications and can be an enabling technology for optimal performance, high robustness and long lifetime at reasonable costs. In some science missions, the technology is already applied, however, the designs are proprietary and case specific, for instance in case of the angular sensors used for JPL/NASA's Mars rover Curiosity [1]. Since 2013 HTS GmbH and Sensitec GmbH have teamed up to develop and qualify a standardized yet flexible to use MR angular sensor for space mechanisms. Starting with a first assessment study and market survey performed under ESA contract, a very strong industry interest in novel, contactless position measurement means was found. Currently a detailed and comprehensive development program is being performed by HTS and Sensitec. The objective of this program is to advance the sensor design up to Engineering Qualification Model level and to perform qualification testing for a representative space application. The paper briefly reviews the basics of magneto-resistive effects and possible sensor applications and describes the key benefits of MR angular sensors with reference to currently operational industrial and space applications. The key applications and specification are presented and the preliminary baseline mechanical and electrical design will be discussed. An outlook on the upcoming development and test stages as well as the qualification program will be provided.

Hahn, Robert↗
NASA NTRS2017

Magnetic Resonance Imaging of Ventilation and Perfusion in the Lung

Methods, devices, and systems are disclosed for implementing a fully quantitative non-injectable contrast proton MRI technique to measure spatial ventilation-perfusion (VA/Q) matching and spatial distribution of ventilation and perfusion. In one aspect, a method using MRI to characterize ventilation and perfusion in a lung includes acquiring an MR image of the lung having MR data in a voxel and obtaining a breathing frequency parameter, determining a water density value, a specific ventilation value, and a perfusion value in at least one voxel of the MR image based on the MR data and using the water density value to determine an air content value, and determining a ventilation-perfusion ratio value that is the product of the specific ventilation value, the air content value, the inverse of the perfusion value, and the breathing frequency.

Prisk, Gordon Kim↗
DOE OSTI2024

Toward Ultra‐High‐Quality‐Factor Wireless Masing Magnetic Resonance Sensing

It has recently been shown that a bolus of hyperpolarized nuclear spins can yield stimulated emission signals similar in nature to maser signals, potentially enabling new ways of sensing hyperpolarized contrast media, including most notably [1- 13 C]pyruvate that is under evaluation in over 50 clinical trials for metabolic imaging of cancer. The stimulated NMR signal emissions lasting for minutes do not require radio-frequency excitation, offering unprecedented advantages compared to conventional MR sensing. However, creating nuclear spin maser emission is challenging in practice due to stringent fundamental requirements, making practical in vivo applications hardly possible using conventional passive MR detectors. Here, in this study, we demonstrate the utility of a wireless NMR maser detector, the quality factor of which was enhanced 22-fold (to 1,670) via parametric pumping. This active-feedback technique breaks the intrinsic fundamental limit of NMR detector circuit quality factor. We show the use of parametric pumping to reduce the threshold requirement for inducing nuclear spin masing at 300 MHz resonance frequency in a preclinical MRI scanner. Indeed, stimulated emission from hyperpolarized protons was obtained under highly unfavorable conditions of low magnetic field homogeneity (T 2 * of 3 ms). Greater gains of the quality factor of the MR detector (up to 1 million) were also demonstrated.

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

Dual roles of stepped surfaces: Catalytic initiators and stabilizers of oxygen-induced reconstructions

Understanding surface restructuring under reactive conditions is crucial for designing next-generation catalysts with enhanced activity and selectivity. Here, we employ in situ transmission electron microscopy to directly observe the dynamic behavior of Cu(100) and Cu(410) surfaces under both oxidizing and vacuum annealing conditions, revealing a complex interplay among surface crystallography, local oxygen coverage, Cu atom mobility, and step-edge reactivity. The stepped Cu(410) surface acts as an active site for O 2 dissociation, triggering the oscillatory transformation of the c(2 × 2)–O phase into the more stable (2$\sqrt2$ ×$\sqrt2$)R45°–O missing-row (MR) structure on the adjacent flat Cu(100) terrace. Under subsequent vacuum annealing, this same Cu(410) facet exhibits remarkable structural resilience, preserving the MR reconstruction and chemisorbed oxygen. In contrast, the Cu(100) surface undergoes reversible transitions from the MR structure back to the c(2 × 2)–O phase. These results highlight the critical role of surface morphology in directing both the formation and stability of oxygen-induced reconstructions, demonstrating that stepped surfaces serve dual roles as both catalytic initiators and structural stabilizers. Furthermore, this work offers atomic-level insights into the environment-responsive behavior of copper surfaces, establishing a mechanistic basis for designing Cu-based catalysts through facet-specific control of surface reactivity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

The oxidative dehydrogenation of propane over supported vanadium oxide catalysts poses significant computational challenges due to complex electronic structure changes along the reaction coordinate, driven primarily by changes in the oxidation states of vanadium. To address these challenges, we systematically test quantum chemical methods, including multireference (MR) approaches, domain-based local pair natural orbital coupled cluster theory (DLPNO-CCSD(T)), and density functional theory (DFT). The initial C–H bond-breaking transition state requires MR treatment due to its multireference character, while subsequent steps permit efficient single-reference calculations. For the rate-limiting C–H activation step mediated by the vanadyl moiety, complete 1 active space second-order perturbation theory (CASPT2) yields an apparent activation barrier (E app 600K ) of 138 kJ/mol, consistent with experimental values (134 ± 4 kJ/mol; Gruene et al. Catal. Today 2010, 157, 137). In contrast, DLPNO-CCSD(T) overestimates this barrier (198 kJ/mol), whereas DFT predictions span 125–150 kJ/mol, depending on the functional. Our multireference investigation of this transition metal oxide-catalyzed process demonstrates that an active space that incorporates the C–H σ and V=O σ/π bonding orbitals, oxygen lone pairs, and their antibonding counterparts adequately captures electronic structure changes along the chemical transformation. Furthermore, these findings provide a general strategy for active space selection in transition metal oxide-catalyzed C/O–H bond activation reactions. The reference dataset from this work, which includes MR calculations with manually selected active spaces for all intermediates and transition states in the propane ODH reaction network, will serve as a benchmark for automating active space selection in similar systems.

Catalysts↗