Search NASA⌕ Search

SEARCH · Search NASA

Results for “Data migration”

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

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

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Florida Atlantic Coast Telemetry (FACT) Array: A Working Partnership

The Florida Atlantic Coast Telemetry (FACT) Array is a collaborative partnership of researchers from 24 different organizations using passive acoustic telemetry to document site fidelity, habitat preferences, seasonal migration patterns, and reproductive strategies of valuable sportfish, sharks, and marine turtles. FACT partners have found that by bundling resources, they can leverage a smaller investment to track highly mobile animals beyond a study area typically restrained in scale by funds and manpower. FACT is guided by several simple rules: use of the same type of equipment, locate receivers in areas that are beneficial to all researchers when feasible, maintain strong scientific ethics by recognizing that detection data on any receiver belongs to the tag owner, do not use other members detection data without permission and acknowledge FACT in publications. Partners have access to a network of 480 receivers deployed along a continuum of habitats from freshwater rivers to offshore reefs and covers 1100 km of coastline from the Dry Tortugas, Florida to South Carolina and extends to the Bahamas. Presently, 49 species, (25 covered by Fisheries Management Plans and five covered by the Endangered Species Act) have been tagged with 2736 tags in which 1767 tags are still active.

Scheidt, Douglas↗
DOE OSTI2026

The future of subsurface monitoring: AEC’s breakthroughs in CCS technology

Carbon capture and storage (CCS) has emerged as a key solution in the fight against climate change. However, for CCS to succeed, it is crucial to ensure that the sequestered CO2 stays safely trapped underground. The U.S. Department of Energy (DOE) has emphasized the need for advancements in subsurface monitoring, measurement, reporting, and verification. Aside from caprock integrity failure, the other primary failure points usually involve defective cement in the casing annulus of wellbores or plugged and abandoned wells. In addition, many energy producers (e.g., oil and gas, geothermal) and storage and disposal operators (e.g., H2 and water) must deal with the same issue. Poorly placed or degraded cement can create pathways for gas or fluid to escape from casing annuli and in plugged and abandoned or orphan wells, posing environmental risks. Yet, a reliable and cost-effective way to monitor cement and well integrity over multiple decades is still unavailable. Traditional geophysical methods like 4D seismic imaging and surface-based electromagnetic monitoring lack the resolution and accuracy for detecting these types of failures (Vasco et al., 2022; Fawad and Mondol, 2021). Wireline logging is expensive to run continuously and is obtrusive to the operation. While fiber optics can potentially be a solution, its bulkiness can significantly compromise the cement's integrity. To address these challenges, the Advanced Energy Consortium (AEC) at The University of Texas at Austin’s Bureau of Economic Geology (the Bureau) has been pioneering research in subsurface monitoring using its portfolio of distributed autonomous microfabricated sensors for harsh subsurface environments since 2008. A class of these microsensors [System on a Chip (SoC)] can be mixed in cement and permanently placed without compromising the cement column; the sensors would then communicate with each other or a data acquisition (DAQ) master node. Another class of the AEC microsensors can be fully autonomous, with rechargeable micro-batteries capable of exceeding 100°C, flash memory, and, currently, a pressure and temperature sensor. They are designed to circulate in mud, geothermal fluids, U-loops, or pipelines. They can log data into memory and are unobtrusive to operations. Our team has been working on a multi-year DOE-funded project (DE-FE0031856)—supported by $2.95M in federal funding and $0.75M in cost-matching from the AEC—to demonstrate SoC sensor utility for CO2 leakage monitoring in CCS applications. This multi-institutional collaboration developed a novel sensing architecture utilizing radiofrequency (RF) microsensors embedded within the cement sheath. These sensors detect CO2 migration and are interrogated via a Smart Casing Collar (SCC).

58 GEOSCIENCES↗
NASA NTRS2011

Development of an Electrostatic Precipitator to Remove Martian Atmospheric Dust from ISRU Gas Intakes During Planetary Exploration Missions

Manned exploration missions to Mars will need dependable in situ resource utilization (ISRU) for the production of oxygen and other commodities. One of these resources is the Martian atmosphere itself, which is composed of carbon dioxide (95.3%), nitrogen (2.7%), argon (1.6%), oxygen (0.13%), carbon monoxide (0.07%), and water vapor (0.03%), as well as other trace gases. However, the Martian atmosphere also contains relatively large amounts of dust, uploaded by frequent dust devils and high Winds. To make this gas usable for oxygen extraction in specialized chambers requires the removal of most of the dust. An electrostatic precipitator (ESP) system is an obvious choice. But with an atmospheric pressure just one-hundredth of Earth's, electrical breakdown at low voltages makes the implementation of the electrostatic precipitator technology very challenging. Ion mobility, drag forces, dust particle charging, and migration velocity are also affected because the low gas pressure results in molecular mean free paths that are approximately one hundred times longer than those at Earth .atmospheric pressure. We report here on our efforts to develop this technology at the Kennedy Space Center, using gases with approximately the same composition as the Martian atmosphere in a vacuum chamber at 9 mbars, the atmospheric pressure on Mars. We also present I-V curves and large particle charging data for various versions of wire-cylinder and rod-cylinder geometry ESPs. Preliminary results suggest that use of an ESP for dust collection on Mars may be feasible, but further testing with Martian dust simulant is required.

Clements, J. Sidney↗
NASA NTRS2019

Using Chemcam Derived Geochemistry to Identify the Paleonet Sediment Transport Direction and Source Region Characteristics of the Stimson Formation in Gale Crater, Mars

The NASA Curiosity rover has encountered both ancient and modern dune deposits within Gale crater. The modern dunes are actively migrating across the surface within the Bagnold Dune field of which Curiosity conducted analysis campaigns at two different localities. Variations in mafic-felsic mineral abundances between these two sites have been related to the aeolian mineral sorting regime for basaltic environments identified on the Earth which become preferentially enriched in olivine relative to plagioclase feldspar with increasing distance from the source. This aeolian mineral sorting regime for basaltic minerals has also been inferred for Mars from orbital data. The aim of this study is to investigate whether this aeolian mafic-felsic mineral sorting trend has left a geochemical signature in the ancient dune deposits preserved within the Stimson formation. The Stimson formation unconformably overlies the Murray formation and consists of thickly laminated, cross-bedded sandstone. Stimson outcrops have a variable thickness up to 5 meters covering a total area of 17 square kilometers. A dry, aeolian origin was determined for this sandstone due to the high sphericity and roundness of the grains, uniform bimodal grain size distribution (250-710 microns), and 1-meter-thick cross-beds. Identifying the geochemical signature of mineral sorting can provide insights about the paleo-net sediment transport direction of the dunes and prevailing wind direction at the time of deposition.

Bedford, C. C.↗
DOE OSTI2024

Numerical investigation of multiphase flow through self-affine rough fractures

Multiphase flow through fractures has great significance in subsurface energy recovery and gas storage applications. Different fracture and flow properties affect flow through a fracture which is difficult to control in laboratory experiments. Here, we perform lattice Boltzmann simulations in an ensemble of synthetically generated fractures. Drainage simulations are performed at different capillary numbers, wettability, and viscosity ratios. We track the invading front and quantify breakthrough saturations and show that roughness and wettability have a strong effect on fluid invasion through a complex fracture. Invading a more viscous fluid results in more stable displacement regardless of the capillary number while at very low capillary numbers, fluid migration is dependent on the inherent structure of the fracture. We develop a fluid displacement phase diagram in a single rough fracture and compare our results from that in the literature. Finally, we extend the phase diagrams across multiple fractures and demonstrate the importance of natural fracture features of roughness and wettability in identifying stable versus unstable displacement regimes during multiphase flow through rough fractures. Our work presents an end-to-end numerical pathway for testing on experimental data and expanding numerical data sets for testing combinations of different physical phenomenon and make valuable predictions on fluid flow through rough fractures.

02 PETROLEUM↗
DOE OSTI2025

Field‐Relevant Degradation Mechanisms in Metal Halide Perovskite Modules

Field testing, failure analysis, and understanding of degradation mechanisms are essential to advancing metal halide perovskite (MHP) photovoltaic (PV) technology toward commercialization. Here, we present performance data from up to 1 year of outdoor testing of MHP modules in Golden, Colorado. The module encapsulation architecture and encapsulant materials have a significant impact on module reliability, with modules containing a polyolefin elastomer (POE) in addition to a desiccated polyisobutylene (PIB) edge seal outlasting modules with only a PIB edge seal or PIB blanket. Nondestructive and destructive characterization of the field-tested modules points to module scribes and interfaces as areas of potential mechanical weakness and chemical migration, resulting in shunt pathways and increased series resistance. Finally, indoor accelerated stress testing with light and elevated temperatures is performed, demonstrating failure with similar scribe degradation signatures as compared to the field-tested modules. In conclusion, under both outdoor testing and light and elevated temperature conditions, electrochemical corrosion between the copper electrode and the mobile iodine ions appeared dominant, with a significant progression at the scribes that is speculated to result from an interplay between the initial laser damage and joule heating from enhanced ion diffusion under bias.

14 SOLAR ENERGY↗
DOE OSTI2025

Prediction of α $IIb$ $β$ 3 integrin structures along its minimum free energy activation pathway

The adhesion protein integrin is a transmembrane heterodimer that plays a pivotal role in cellular processes such as cell signaling and cell migration. To execute its function, integrin undergoes extensive conformational changes from a bent-closed to an extended-open state. Resolving the structures across these changes remains a challenge with both experimental and computational methods, but it is crucial for understanding the activation mechanism of integrin. We address this challenge for the platelet integrin α IIb β 3 by employing finite temperature string method with structures of the images along the initial guess path generated by a multiscale data-driven framework. The full-length all-atom structures along the resulting minimum free energy path between the inactive bent-closed and active extended-open states of α IIb β 3 integrin are consistent with a variety of experimentally resolved structures. Changes in these predicted structures along the path show that the extension and separation of the α and β subunits from the bent-closed to the extended-open state require correlated movements between the subdomain pairs in α IIb β 3 . Furthermore, these results provide new insights into integrin activation mechanism, and the predicted structures have potential applications in guiding the design of integrin-targeting therapeutics.

Dasetty, Siva [University of Chicago, IL (United S↗
DOE OSTI2026

Artificial Intelligence-Assisted Daytime Video Monitoring for Bird, Insect, and Other Wildlife Interactions with Photovoltaic Solar Energy Facilities

Studying bird, insect, and other wildlife interactions with photovoltaic (PV) solar energy facilities is difficult due to limited multi-season, multi-site data. Researchers can address such data gaps by combining passive monitoring and artificial intelligence (AI). As a part of the development of AI-enabled avian–solar monitoring software, we collected over 19,000 h of daytime videos at five PV sites across three U.S. regions between 2019 and 2024. We applied a moving object detection and tracking (MODT Version 1) AI model we developed earlier to 4373 h of the footage to extract moving objects in video frames, and human reviewers interpreted the model output and identified 68,646 bird, 25,968 insect, and 169 other wildlife instances to generate the training/validation dataset. We analyzed the data by site, region, and season, considering ground cover and landscapes. Songbirds were most common, with raptors as the next most frequent group. Most notably, no bird collisions were confirmed in our observations collected from the videos. Birds most often flew over or near panels, with the highest observations in the Midwest and Northeast (approximately 30 observations per hour on average) and fewer in the desert Southwest. Other behaviors included perching, foraging, and nesting. Bird abundance peaked during breeding and migration seasons. AI-assisted video monitoring proved effective for non-invasively studying flying wildlife at solar facilities to inform ecologically mindful energy development.

avian mortality↗
NASA NTRS2009

Five-Year (2004-2009)Observations of Upper Tropospheric Water Vapor and Cloud Ice from MLS and Comparisons with GEOS-5 Analyses

This paper gives an overview of August 2004 through July 2009 upper tropospheric (UT) water vapor (H2O) and ice water content (IWC) from the Aura Microwave Limb Sounder (MLS) and comparisons with outputs from the NASA Goddard Earth Observing System Version 5 (GEOS-5) data assimilation system. Both MLS and GEOS-5 show that high values of H2O and IWC at 215 to 147 hPa are associated with areas of deep convection. They exhibit good (within approximately 15%) agreement in IWC at these altitudes, but GEOS-5 H2O is approximately 50% (215 hPa) to approximately 30% (147 hPa) larger than MLS, possibility due to its higher temperatures at these altitudes. GOES-5 produces a weaker intertropical convergence zone than MLS, while a seasonally-migrating band of tropical deep convection is clearly evident in both the MLS and GEOS-5 UT H2O and IWC. MLS and GEOS-5 both show spatial anti-correlation between IWC and H2O at 100 hPa, where less H2O is associated with low temperatures in regions of tropical convection. At 100 hPa, GEOS-5 produces 50% less IWC and 15% less H2O in the tropics, and approximately 20% more H2O in the extra-tropics, than does MLS. Behavior of the 100 hPa H2O, which exhibits a quasi-biennial oscillation, appears consistent with it being controlled by temperature. The seasonal cycle in the vertical transport of tropical mean H2O from approximately 147 hPa to approximately 10 hPa appears much stronger in MLS than in GEOS-5. The UT IWC and H2O interannual variations, from both MLS and GEOS-5, show clear imprints of the El Nino-Southern Oscillation.

Jiang, Jonathan H.↗
NASA NTRSDate not supplied

Particle Interaction Physics Model Formulation for Plume-Surface Interaction Erosion and Cratering

As part of the Game Changing Development (GCD) Program, funded by NASA’s Space Technology Mission Directorate (STMD), the development of simulation capability for the prediction of extra-terrestrial Plume Surface Interaction (PSI) environments has been undertaken by the Fluid Dynamics Branch at NASA/MSFC. The Predictive Simulation Capability (PSC) Element is focused on creating simulation capability for the reliable and accurate prediction of PSI in Martian (~650 Pa) and Lunar (vacuum) ambient environments. In addition to the predictive simulation capability, the GCD Program also contains a companion Ground Testing Element for development of focused datasets for validation of predictive capability as well as a Flight-focused Instrumentation Element. This paper will present the status of implementing and maturing particle-particle interaction constituent physics models essential in simulating the landing surface granular material flow under PSI effects. This gas-particle multi-phase interaction modeling of plume impingement flow on the extra-terrestrial soil material is performed with the Gas-Granular Flow Solver (GGFS) addressed in a companion paper. The response of regolith particle flow induced by lander PSI requires accurate representation of the regolith granular material fluidic behavior and gas-granular interactions. The lunar regolith, as the extreme example, is poorly sorted with broad particle size distributions and large fines content. It has significant cohesion, due to interlocking particle shapes for the very jagged particles. The combination of particle shape and size distribution has been identified as major drivers in the complex particle flow response and resulting crater shape characteristics of extraterrestrial granular material. Constituent models for spherical particles can be formulated directly from particle kinetics theory. Complex particle shapes can be modeled by gluing together elemental spherical shapes into composite particles, requiring a Discrete Element Model (DEM) particle kinetics modeling approach to extract data and formulate constituent models. Mixture constituent models for poly-disperse mixtures (i.e, containing distribution of particle sizes) have recently been developed. The required non-spherical particle mixture granular material response closure models are then obtained through small-scale unit physics DEM simulations for the range of particle shapes, mixtures and packing densities. The granular material response closure models are then implemented in the Eulerian granular flow formulation. This DEM-based constituent model extraction process and formulation of poly-disperse particle mixtures has been successfully developed by small business and academic partners in the development of the Gas-Granular Flow Solver (GGFS) simulation program simulation framework. The currently implemented capabilities have reached the capability level of modeling bi-disperse, non-spherical particle mixtures is being continuously extended towards computational modeling of full range irregular particle mixtures. Under the GCD project, this technology is being further developed, transferred to NASA analysts, and matured towards application readiness. The predictive simulation capability team under the GCD project has acquired the modeling tools and processes of the DEM based constituent model formulation from the GGFS development team and is developing the capability to replicate the existing process. This is the first important step towards the ability of the NASA team to independently perform such model development in a production setting. Further efforts are underway to migrate the DEM based model simulation process performed with the academic based tools to more capable Open Source, highly parallelized simulation tools for efficient operation on NASA HPC assets. Evaluation of the currently implemented (such as mono-disperse and bi-disperse spherical and irregular shape particle constituent model applications) and continuously evolving full-range particle physics models in the GGFS tool is performed by the NASA team to advance application readiness of the simulations. Application testing for complex PSI erosions and cratering scenarios such as the Apollo LM is performed for axi-symmetric and full 3D simulations to aid the tool developers in achieving practical application readiness for NASA projects. Important validation and application testing will further be performed against experimental data generated under the GCD PSI project experimental component.

Peter A Liever↗
DOE OSTI2024

Data and figures for "Integrated modeling of boron powder injection for real-time plasma-facing component conditioning"

This dataset contains raw and processed data, as well as supplementary figures used in the paper titled "Integrated modeling of boron powder injection for real-time plasma-facing component conditioning." The data includes simulation results for boron transport and deposition in DIII-D tokamak scenarios, and processed plots. It provides insights into the effects of boron powder injection on plasma-facing component conditioning and surface composition.

ablative particle injection↗
NASA NTRS1985

Does the geoid drift west?

In 1970 Hide and Malin noted a correlation of about 0.8 between the geoid and the geomagnetic potential at the Earth's surface when the latter is rotated eastward in longitude by about 160 degrees and the spherical harmonic expansions of both functions are truncated at degree 4. From a century of magnetic observatory data, Hide and Malin inferred an average magnetic westward drift rate of about 0.27 degrees/year. They attributed the magnetic-gravitational correlation to a core event at about 1350 A.D. which impressed the mantle's gravity pattern at long wavelengths onto the core motion and the resulting magnetic field. The impressed pattern was then carried westward 160 degrees by the nsuing magnetic westward drift. An alternative possibility is some sort of steady physical coupling between the magnetic and gravitational fields (perhaps migration of Hide's bumps on the core-mantle interface). This model predicts that the geoid will drift west at the magnetic rate. On a rigid earth, the resulting changes in sea level would be easily observed, but they could be masked by adjustment of the mantle if it has a shell with viscosity considerably less than 10 to the 21 poise. However, steady westward drift of the geoid also predicts secular changes in g, the local acceleration of gravity, at land stations. These changes are now ruled out by recent independent high-accuracy absolute measurements of g made by several workers at various locations in the Northern Hemisphere.

Backus, G. E.↗
NASA NTRS2010

Integrating Radar Image Data with Google Maps

A public Web site has been developed as a method for displaying the multitude of radar imagery collected by NASA s Airborne Synthetic Aperture Radar (AIRSAR) instrument during its 16-year mission. Utilizing NASA s internal AIRSAR site, the new Web site features more sophisticated visualization tools that enable the general public to have access to these images. The site was originally maintained at NASA on six computers: one that held the Oracle database, two that took care of the software for the interactive map, and three that were for the Web site itself. Several tasks were involved in moving this complicated setup to just one computer. First, the AIRSAR database was migrated from Oracle to MySQL. Then the back-end of the AIRSAR Web site was updated in order to access the MySQL database. To do this, a few of the scripts needed to be modified; specifically three Perl scripts that query that database. The database connections were then updated from Oracle to MySQL, numerous syntax errors were corrected, and a query was implemented that replaced one of the stored Oracle procedures. Lastly, the interactive map was designed, implemented, and tested so that users could easily browse and access the radar imagery through the Google Maps interface.

Chapman, Bruce D.↗
NASA NTRS2017

Assessing Climate Change Impacts on the Stability of Small Tidal Inlets: Part 2- Data Rich Environments

Climate change (CC) is likely to affect the thousands of bar-built or barrier estuaries (here referred to as Small tidal inlets - STIs) around the world. Any such CC impacts on the stability of STIs, which governs the dynamics of STIs as well as that of the inlet-adjacent coastline, can result in significant socio-economic consequences due to the heavy human utilisation of these systems and their surrounds. This article demonstrates the application of a process based snap-shot modelling approach, using the coastal morphodynamic model Delft3D, to 3 case study sites representing the 3 main STI types; Permanently open, locationally stable inlets (Type 1), Permanently open, alongshore migrating inlets (Type 2) and Seasonally/Intermittently open, locationally stable inlets (Type 3). The 3 case study sites (Negombo lagoon - Type 1, Kalutara lagoon - Type 2, and Maha Oya river - Type 3) are all located along the southwest coast of Sri Lanka. After successful hydrodynamic and morphodynamic model validation at the 3 case study sites, CC impact assessment are undertaken for a high end greenhouse gas emission scenario. Future CC modified wave and riverflow conditions are derived from a regional scale application of spectral wave models (WaveWatch III and SWAN) and catchment scale applications of a hydrologic model (CLSM) respectively, both of which are forced with IPCC Global Climate Model output dynamically downscaled to approximately 50 km resolution over the study area with the stretched grid Conformal Cubic Atmospheric Model CCAM. Results show that while all 3 case study STIs will experience significant CC driven variations in their level of stability, none of them will change Type by the year 2100. Specifically, the level of stability of the Type 1 inlet will decrease from 'Good' to 'Fair to poor' by 2100, while the level of (locational) stability of the Type 2 inlet will also decrease with a doubling of the annual migration distance. Conversely, the stability of the Type 3 inlet will increase, with the time till inlet closure increasing by approximately 75%. The main contributor to the overall CC effect on the stability of all 3 STIs is CC driven variations in wave conditions and resulting changes in longshore sediment transport, not Sea level rise as commonly believed.

IPC↗
NASA NTRS2024

Evidence for Primordial Alignment: Insights from Stellar Obliquity Measurements for Compact Sub-Saturn Systems

Despite decades of effort, the mechanisms by which the spin axis of a star and the orbital axes of its planets become misaligned remain elusive. In particular, it is of great interest whether the large spin–orbit misalignments observed are driven primarily by high-eccentricity migration—expected to have occurred for short-period, isolated planets—or reflect a more universal process that operates across systems with a variety of present-day architectures. Compact multiplanet systems offer a unique opportunity to differentiate between these competing hypotheses, as their tightly packed configurations preclude violent dynamical histories, including high-eccentricity migration, allowing them to trace the primordial disk plane. In this context, we report measurements of the sky-projected stellar obliquity (λ) via the Rossiter–McLaughlin effect for two sub-Saturns in multiple-transiting systems: TOI-5126 b (λ = 1 ± 48°) and TOI-5398 b (λ = -8.1 +5.3 −6.3 ). Both are spin–orbit aligned, joining a fast-growing group of just three other compact sub-Saturn systems, all of which exhibit spin–orbit alignment. In aggregate with archival data, our results strongly suggest that sub-Saturn systems are primordially aligned and become misaligned largely in the postdisk phase, as appears to be the case increasingly for other exoplanet populations.

Brandon T Radzom↗
NASA NTRS1986

Multiple incidence angle SIR-B experiment over Argentina Stereo-radargrammetric analysis

Four overlapping Shuttle Imaging Radar-B (SIR-B) radar images were obtained across southern Argentina; these form a total of six stereo models with intersection angles ranging from 5 to 23 deg. This data set is uniquely suited for experimental evaluation of some basic assumptions on stereo-radargrammetry. Each stereo model was measured on a specially programmed photogrammetric analytical plotter; the resulting coordinates of ground points were compared with those from maps. It is concluded that accuracies are lower than expected at the larger stereo-intersection angles, amounting to about + or 60 m in each coordinate direction. This might be explained by limitations of the quality of stereofusion caused by look angle differences and specular point migration, backscatter differences due to different incidence angles, differences in azimuth directions, and image noise and speckle.

Leberl, F.↗
NASA NTRS1986

Theoretical studies on the mechanical behavior of granular materials under very low intergranular stresses

The salient aspects of the theoretical modeling of a conventional triaxial test (CTC) of a cohesionless granular medium with stress and strain rate loading are described. Included are a controllable gravitational body force and provision for low confining pressure and/or very low intergranular stress. The modeling includes rational, analytic, and numerical phases, all in various stages of development. The numerical evolutions of theoretical models will be used in final design stages and in the analysis of the experimental data. In this the experimental design stage, it is of special interest to include in the candidate considerations every anomaly found in preliminary terrestrial experimentation. Most of the anomalies will be eliminated by design or enhanced for measurement as the project progresses. The main aspect of design being not the physical apparatus but the type and trajectories of loading elected. The major considerations that have been treated are: appearance and growth of local surface aberrations, stress-power coefficients, strain types, optical strain, radial bead migration, and measures of rotation for the proper stress flux.

French, Kenneth W., Jr.↗
DOE OSTI2024

Investigations of Relative Stability and Distribution of Mo Species in Pore Space of Mo/ZSM-5 Systems

Reduced forms of molybdenum (Mo) carbides anchoring in pore space of zeolites are considered as activated catalysts for the methane dehydroaromatization reaction. However, the atomic structure of the active sites and their stability under reactive conditions are still not clearly understood. Herein, we employ a synergistic theoretical and experimental approach to investigate this research gap. The Raman data shows the existence of the distributed binuclear and mononuclear Mo oxides in the pores that are corroborated by the hydrogen temperature-programmed reduction experiments. The binding free energies of mono- and bi-nuclear Mo carbides in straight and sinusoidal channels and their intersections as a function of temperature and anchoring sites have been determined. The catalysts with Mo coordinated at two anchoring sites are more stable compared to those located at the rings with one Al substitution. The activation energies of the catalysts migration to adjacent rings were estimated as a function of temperature and kinetics parameters of such migrations were determined. The migration is facilitated if there is one anchoring site shared between two rings. This process can contribute to an agglomeration mechanism leading to loss of catalytic activity.

Myshakin, Evgeniy↗