Search NASA⌕ Search

SEARCH · Search NASA

Results for “chemical tagging”

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.

319 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2026

Thermal Considerations for 2039 Opposition Class Nuclear Electric Propulsion/Chemical Propulsion Crewed Mars Mission

The high specific impulse (Isp) of Nuclear Electric Propulsion (NEP) technology offers the potential for advanced space mission capabilities. However, the five critical technology elements of NEP vehicles have yet to prove technical maturity levels for consideration into mission design. In response to the critical reviews by the NASA Engineering and Safety Center (NESC) and the National Academies of Sciences, Engineering, and Medicine (NASEM), NASA’s Space Nuclear Propulsion (SNP) project created an NEP Technology Maturation Plan (TMP) for focused development of NEP technology. The TMP called for a coordinated set of technology development efforts to meet this objective. The Modular Assembled Radiators for NEP VehicLes (MARVL) Early Career Initiative (ECI) project was initiated to develop a portion of the fifth Critical Technology Element (CTE) of the NEP vehicle: the Primary Heat Rejection Subsystem (PHRS). A target application of a 2039 human-rated Mars mission was outlined in the TMP. For the outlined mission, a NEP vehicle will experience several thermal environments which will impact the design and operation of the PHRS. To maintain radiator temperatures within the required effective temperature range, the effect of natural, induced, and NEP internally generated heat loads on the radiator panel must be well understood. Furthermore, this analysis is critical for analyzing the influence of various orientations and positions of the NEP vehicle relative to nearby celestial bodies throughout the mission. This study conducted a complete enveloping analysis of the thermal environments influencing the NEP vehicle throughout the mission. Thermal analysis was conducted for the radiator panels based on the defined mission environments. This thermal analysis concludes with the selection of ideal radiator orientations for the NEP vehicle, and the identification of worst case hot and cold environmental sink temperatures throughout the mission. For the target application, the environmental sink temperature while the reactor is powered OFF or powered ON ranges from 30 K to 353 K and 2.7 K to 243 K respectively. When considering interplanetary space, the minimum environmental sink temperature when the reactor is powered OFF and the radiators are oriented “edge to Sun” is 2.7 K. The environmental thermal models generated in this study will be used for future studies with the full vehicle system model. The environmental sink temperature curves generated will be used for future radiator and component analysis to predict transient performance in the space environment. The environmental sink temperature and heat rejection capability curves will inform the trade between commissioning orbits that are in consideration. The model may also serve as a useful tool as reference for future crewed space missions, missions involving radiators or temperature sensitive equipment, or other missions requiring analysis of natural orbital thermal environments.

Nuclear Electric Propulsion↗
DOE OSTI2023

Well-Defined Iron Sites in Crystalline Carbon Nitride

Carbon nitride materials can be hosts for transition metal sites, but Mössbauer studies on iron complexes in carbon nitrides have always shown a mixture of environments and oxidation states. Here we describe the synthesis and characterization of a crystalline carbon nitride with stoichiometric iron sites that all have the same environment. The material (formula C 6 N 9 H 2 Fe 0.4 Li 1.2 Cl, abbreviated PTI/FeCl 2 ) is derived from reacting poly(triazine imide)·LiCl (PTI/LiCl) with a low-melting FeCl 2 /KCl flux, followed by anaerobic rinsing with methanol. X-ray diffraction, X-ray absorption and Mössbauer spectroscopies, and SQUID magnetometry indicate that there are tetrahedral high-spin iron(II) sites throughout the material, all having the same geometry. As a result, the material is active for electrocatalytic nitrate reduction to ammonia, with a production rate of ca. 0.1 mmol cm –2 h –1 and Faradaic efficiency of ca. 80% at −0.80 V vs RHE.

Anions↗
DOE OSTI2024

Energy conversion and transport in molecular-scale junctions

Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing physical and chemical processes at the molecular scale. Due to nanometric confinement, charge and energy transport in MSJs are governed by quantum mechanically dictated energy profiles, which can be tuned chemically or physically with atomic precision, offering rich possibilities beyond conventional semiconductor devices. While charge transport in MSJs has been extensively studied over the past two decades, understanding energy conversion and transport in MSJs has only become experimentally attainable in recent years. As demonstrated recently, by tuning the quantum interplay between the electrodes, the molecular core, and the contact interfaces, energy processes can be manipulated to achieve desired functionalities, opening new avenues for molecular electronics, energy harvesting, and sensing applications. This Review provides a comprehensive overview and critical analysis of various forms of energy conversion and transport processes in MSJs and their associated applications. We elaborate on energy-related processes mediated by the interaction between the core molecular structure in MSJs and different external stimuli, such as light, heat, electric field, magnetic field, force, and other environmental cues. Key topics covered include photovoltaics, electroluminescence, thermoelectricity, heat conduction, catalysis, spin-mediated phenomena, and vibrational effects. Furthermore, the review concludes with a discussion of existing challenges and future opportunities, aiming to facilitate in-depth future investigation of promising experimental platforms, molecular design principles, control strategies, and new application scenarios.

Charge transport↗
DOE OSTI2026

High entropy oxides prediction and discovery by the Mixed Enthalpy-Entropy Descriptor

The vast, high-dimensional composition space of high-entropy oxides (HEOs) offers exceptional opportunities for functional materials discovery, yet it also poses a fundamental challenge: the rational and efficient prediction of stable, synthesizable compositions and the corresponding structure–property relationships. Despite growing interest, the field still lacks broadly applicable, physically grounded descriptors capable of navigating various large chemical spaces. Here, we introduce a Mixed Enthalpy–Entropy Descriptor (MEED) that enables rapid, first-principles–based prediction of HEOs synthesizability across diverse chemistries. Using MEED, we perform high-throughput screening of two distinct HEO families: rocksalt oxides and perovskite oxides. The predicted top candidates in each family were experimentally validated. MEED reveals unifying thermodynamic and structural principles governing stability across both chemical compositions and polymorphs, providing mechanistic insight into the formation of high-entropy phases. This work significantly broadens the accessible chemical design space for HEOs and establishes a data-efficient framework for accelerating the discovery of next-generation functional materials.

Yu, Liping [University of Central Florida]↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Detecting the full photoemission cone from laser-based ARPES experiments by leveraging deflector technology

Angle-resolved photoemission spectroscopy (ARPES) provides a direct access to the electronic band structure of solid and molecular systems. The momentum range accessible by this technique depends directly on the photon energy used, and low-photon-energy sources are insufficient to photoemit electrons over the full Brillouin zone of most quantum materials. In addition, while electrons are emitted over a 2π solid angle, conventional hemispherical analyzers only collect a small subset of those electrons. A previous work [Gauthier et al., Rev. Sci. Instrum. 92, 123907 (2021)] demonstrated that electrons emitted over a larger field-of-view can be acquired in one fixed configuration by accelerating them toward the analyzer with a bias voltage. Here, in this study, we extend this work by leveraging the deflector technology of novel ARPES hemispherical analyzers. We demonstrate the ability to detect all 2π photoemitted electrons in a fixed configuration for various materials, such as gold, cuprates, and transition-metal dichalcogenides. This approach is especially advantageous for time-resolved ARPES, as electron dynamics over a large momentum range can be accessed with identical measurement conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2026

Fatigue Behavior of Laser Powder Bed Fused HAYNES 214: Effects of Different Surface Treatments

In this study, under NASA’s Rapid and Analysis Manufacturing Propulsion Technology (RAMPT) project, effects of different surface post-treatments on surface texture and fatigue behavior of L-PBF Alloy 214 were investigated. Various subtractive SPTs including abrasive flow machining (AFM), machining (M), shot peening (SP), vapormatt (VM), dry electropolishing (DE), chemical milling (CM), chemical-mechanical polishing (CMP), electro chemical (ECP) were applied to study the variations of the surface texture, microstructure and uniaxial fatigue behavior under fully reversed strain-controlled condition at four different strain amplitudes of 0.005, 0.004, 0.003, and 0.0025 mm/mm. The insights gained regarding the relationship between structural and mechanical properties for different SPTs can help establish guidelines for selecting the most effective process to enhance the performance of Laser Powder Bed Fusion (L-PBF) Alloy 214, especially for critical aerospace applications.

Post-Processing↗
DOE OSTI2025

Robust and tunable oxide nanoscrolls for solar-driven H 2 generation and storage

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H 2 production, for instance, quasi-1D nanoscroll structures that provide a larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation of stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need for costly formation of two-dimensional oxides for a roll-up synthesis of nanoscrolls. Here, in this study, we evaluate the suitability of those oxide nanoscroll materials—MoO 3 , WO 3 , PdO 2 , HfO 2 , and GeO 2 —for solar-driven photocatalytic H 2 production and storage. Using excited state theory coupled with Bethe–Salpeter equation simulations, we discern their electronic and optical properties as a function of interlayer scroll spacing and find them to be highly conducive for solar-driven photocatalysis. Additionally, using ab initio molecular dynamics simulations, we show that they are also suitable for H 2 storage as the nanoscrolls exhibit an effective trapping of hydrogen, even in the presence of defects and vacancies in the oxides. This work thus demonstrates the discovery of robust and tunable oxide nanoscrolls as materials for advancing solar-driven hydrogen technologies.

Chemical compounds↗
DOE OSTI2026

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗
DOE OSTI2026

SODAs: sparse optimization for the discovery of differential and algebraic equations

Differential-algebraic equations (DAEs) integrate ordinary differential equations (ODEs) with algebraic constraints, providing a fundamental framework for developing models of dynamical systems characterized by time-scale separation, conservation laws and physical constraints. While sparse optimization has revolutionized model development by allowing data-driven discovery of parsimonious models from a library of possible equations, existing approaches for dynamical systems assume DAEs can be reduced to ODEs by eliminating variables before model discovery. This assumption limits the applicability of such methods for DAE systems with unknown constraints and time scales. We introduce sparse optimization for differential-algebraic systems (SODAs), a data-driven method for the identification of DAEs in their explicit form. By discovering the algebraic and dynamic components sequentially without prior identification of the algebraic variables, this approach leads to a sequence of convex optimization problems. It has the advantage of discovering interpretable models that preserve the structure of the underlying physical system. To this end, SODAs improves since SODAs is singular numerical stability when handling high correlations between library terms, caused by near-perfect algebraic relationships, by iteratively refining the conditioning of the candidate library. We demonstrate the performance of our method on biological, mechanical and electrical systems, showcasing its robustness to noise in both simulated time series and real-time experimental data.

DAE↗
DOE OSTI2026

The effect of dogbone sample size in the tensile testing of TATB-based plastic‑bonded explosive materials

Mechanical properties are of interest for many plastic‑bonded explosive (PBX) materials with tensile properties being of particular interest. Direct tensile measurements using dogbone-shaped samples are considered the gold standard, but they are fairly large, making testing more costly and less desirable from a safety perspective. We investigated whether the measured tensile strength depends on the dogbone specimen size, which to our knowledge, has not been reported in the literature for PBX materials. Understanding this should inform the feasibility of employing smaller samples and how sample size should be considered when comparing PBX dogbone values in the literature. The TATB-based PBX dogbone sample size was varied by (a) scaling all dimensions proportionally and (b) varying only the length of the samples. It was observed that the measured tensile peak stress (strength) was a function of the sample size, and was more dependent on the diameter (cross-sectional area) than the length of the samples. Since peak stress is calculated as peak force normalized to the diameter of the sample, one might not expect an explicit diameter dependence for the peak stress. Therefore, these results suggest there may be an additional strengthening effect as the sample diameter is increased.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Dopant adsorption as a function of bulk concentration at a near 42º (100) twist grain boundary in SrTiO3

The enrichment of grain boundaries with dopant atoms is of critical importance for the macroscopic physical properties of materials. In thermodynamic equilibrium the Gibbs adsorption isotherm relates grain boundary excess of dopant atoms, their chemical potential in the adjacent bulk, and the respective interface energy. This study has used bicrystals with a near 42º (100) twist grain boundary in SrTiO3 to demonstrate that different kinetic pathways of Fe dopant atom additions converge towards comparable grain boundary configurations. Despite differences in bulk chemical potentials remarkably similar grain boundary excess quantities were observed. The experimental results indicate the general experimental feasibility to establish quantitative relationships between variations of grain boundary energy, interfacial excess, and overall dopant concentration. Improved experimental counting statistics are needed to distinguish solute interface excess as a function of bulk chemical potential.

Hahn, William [University of California, Davis]↗
DOE OSTI2026

Pinning ångström-size solid ionic channels for rare-earth element separation

High-purity rare-earth elements are essential for modern technologies, yet current solvent extraction processes are energy-intensive and environmentally harmful because of inadequate selectivity and ligand toxicity. Although combining size exclusion and binding affinity can improve lanthanide separation, the role of long-range confinement remains underexplored. Here we report lanthanide separation in aqueous systems using extremely confined manganese oxide solid ionic channels with optimized layer spacing. Different lanthanides induce distinct solid-state phase transformations in manganese oxide, creating a strong driving force for separation. Two lanthanide groups, differing by ~1.4 Å in spacing, were identified and confirmed to be stable by density functional theory. The narrower confinement of heavier Group II lanthanides improves cross-group separation by increasing the dehydration barrier for lighter Group I lanthanides without inducing strong binding. Here, we further developed a strategy to pin the confinement dimensions and enhance same-group separation, increasing enrichment factors for La–Nd and La–Pr pairs from 1.6 ± 0.1 and 1.5 ± 0.1 to 5.4 ± 0.1 and 4.2 ± 0.1, respectively.

Chemical engineering↗
NASA NTRS1993

Prediction of prompt NO(x) in hydrocarbon air flames

The gas turbine industry is directing particular attention to very low NOx combustors, whether for aircraft or land based CCGT systems. These low NOx combustors frequently use liquid fuels or natural gas burning under very lean premixed conditions with air or under rich-lean conditions, although only the first case is studied here. In land based systems, diluted steam or nitrogen are sometimes injected into the combustion chambers to reduce flame temperature. The NOx emissions from such systems are the product of three chemical mechanisms which are interrelated: the hydrocarbon prompt NO, the thermal NO (extended Zeldovich mechanism), and the nitrous oxide route to NO. Formation of NO2 from NO also occurs, as well as emission of carbon monoxide and unburnt hydrocarbons. When the fuel-oxidant proportion decreases towards leaner conditions, flame temperatures are lowered, resulting in the total NO being reduced and the thermal-NO contribution greatly diminished to the benefit of the remaining two mechanisms of NO formation. While knowledge of the elementary reactions and their chemical kinetics concerning methane and simple hydrocarbons combustion has existed for a number of years, its use for computer modeling is limited to simple flow dynamics configurations. Nevertheless, understanding of such combusting flows under a wide range of experimental conditions allows for analogies or speculations with more complex actual systems. Such understanding can be achieved by means of one dimensional laminar premixed flame modeling, with a full chemical mechanism which incorporates the three routes of NO formation. Complementary to this understanding is the modeling of the actual combustion system using a full description of the fluid dynamics coupled with a reduced chemical scheme, which is then compared against the first model. The objective of this investigation is to evaluate the relative importance of the three mechanisms of NO formation in lean premixed methane-air combustion with increasing pressure using the one dimensional plug flow package PREMIX, and to test the validity of a three dimensional model with a global chemical mechanism against the one dimensional model in the atmospheric pressure case. Methane is chosen because it is the only mechanism which is reasonably well known and is a good guide to the behavior of other hydrocarbons. The mixture ratio chosen is richer than that in lean gas turbines, but the combustion of this mixture with the low preheat gives realistic gas turbine final flame temperatures. Conditions of NO2 formation are also analyzed in the one dimensional model and results extrapolated to the case of gas turbines.

Valerie Dupont↗
DOE OSTI2025

Influence of functional additives, fillers, and pigments on thermal and catalytic pyrolysis of polyethylene for waste plastic upcycling

Pyrolysis offers a relatively green and economical method to convert waste plastics into valuable chemicals and fuels without the need for harmful solvents, toxic chemicals, or costly high-pressure reactors. Despite its popularity among chemical upcycling technologies, industrial adoption suffers from feedstock heterogeneity, low-quality products, and catalyst deactivation. Most plastics in our daily lives are formulated with functional additives, fillers, and colorants. These additives remaining in end-of-life waste streams increase feedstock heterogeneity, creating a challenging issue in recycling plastics. Still, the potential impacts of additives on the chemical upcycling of plastics have been poorly understood. In this study, polyethylene compounded with a range of widely used additives (antioxidants, stabilizers, pigments, fillers, slip agents, and flame retardants) was subjected to both thermal pyrolysis and catalytic pyrolysis in different catalyst-to-feedstock contact modes. It showed that many inorganic additives, such as talc, kaolin, CaCO 3 , TiO 2 , carbon black, and zinc stearate, facilitated polymer decomposition during pyrolysis, increasing light hydrocarbons while also promoting aromatic and carbon residue formation. Conversely, antioxidants and stabilizers inhibited depolymerization, favoring heavier hydrocarbons. During catalytic pyrolysis with HZSM-5 zeolite, additives strongly enhanced aromatic and catalytic coke formation, especially when there was direct contact between plastics and catalysts. Although certain additives seem beneficial in the short term by promoting polymer cracking and improving the selectivity of aromatics, the transport of the additives and their degradation products and increased carbon coking can contaminate products, deactivate or modify catalysts, and foul reactors. These findings address a critical knowledge gap in effectively converting waste plastics via a greener route.

42 ENGINEERING↗
DOE OSTI1961

Laboratory Development of a Pot Calcination Process for Converting Liquid Wastes to Solids

Simulated Darex, Purex, Thorex, and TBP-25 wastes were batch-evaporated and calcined to solids. The weight of residue was decreased to ~ 8% of the original waste for Darex, to ~ 4% for Purex, to ~ 2% for Thorex, and ~ 7% for TBP-25 by calcination to 1200°C. Semicontinuous evaporation and calcination to solids at 900°C of Darex and Purex wastes gave volume reduction factors of ~ 8 and 7 to 10, respectively. The nitrate contents of the residues from batch calcination to 800°C were from ~ 0.07 to 0.5 wt % while the nitrate contents of the residues from semicontinuous calcination to 900°C were from ~ 0.1 to 0.7 wt %. Sodium, calcium, and magnesium additives to Purex waste decreased the percent of sulfate volatilized into the condensate from ~ 30% to <0.5%. Replacement of the atmosphere above the waste with nitric oxide decreased ruthenium volatility from 50 to 60% of that originally present in Purex waste to 0.5 to 3.5%. The thermal conductivities for the calcined wastes, measured in situ, were all >0.1 Btu/hr ft °F at ~ 400°F and increased almost linearly with increasing temperature to >0.3 Btu/hr ft °F at ~ 1600°F in all cases studied.

052001* -- Nuclear Fuels-- Waste Processing↗
DOE OSTI2026

Development of Post-Consumer Textile Waste Degradation Protocol and Related Downstream Transformations: Cooperative Research and Development (Final Report)

Tereform, Inc. (Tereform) is developing molecular deconstruction processes to transform waste materials into chemical building blocks. During the CRADA, Tereform deconstructed real-world post-consumer substrates into chemical monomers, validated their performance on laboratory scales, demonstrated feasibility of the degradation products in downstream transformations, and successfully scaled the reaction to kilogram-scale. These results were used to develop and refine technoeconomic analysis and lifecycle assessments to evaluate the economic feasibility and environmental impacts of the process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗