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

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Platinum Graphene Catalytic Condenser for Millisecond Programmable Metal Surfaces

Accelerating catalytic chemistry and tuning surface reactions require precise control of the electron density of metal atoms. In this work, nanoclusters of platinum were supported on a graphene sheet within a catalytic condenser device that facilitated electron or hole accumulation in the platinum active sites with negative or positive applied potential, respectively. The catalytic condenser was fabricated by depositing on top of a p-type Si wafer an amorphous HfO 2 dielectric (70 nm), on which was placed the active layer of 2–4 nm platinum nanoclusters on graphene. A potential of ±6 V applied to the Pt/graphene layer relative to the silicon electrode moved electrons into or out of the active sites of Pt, attaining charge densities more than 1% of an electron or hole per surface Pt atom. At a level of charge condensation of ±10% of an electron per surface atom, the binding energy of carbon monoxide to a Pt(111) surface was computed via density functional theory to change 24 kJ mol –1 (0.25 eV), which was consistent with the range of carbon monoxide binding energies determined from temperature-programmed desorption (ΔBE CO of 20 ± 1 kJ mol –1 or 0.19 eV) and equilibrium surface coverage measurements (ΔBE CO of 14 ± 1 kJ mol –1 or 0.14 eV). Impedance spectroscopy indicated that Pt/graphene condensers with potentials oscillating at 3000 Hz exhibited negligible loss in capacitance and charge accumulation, enabling programmable surface conditions at amplitudes and frequencies necessary to achieve catalytic resonance.

Inorganic carbon compounds↗
DOE OSTI2020

An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces

Metal-cluster surfaces present a wide variety of unique coordination environments. This complexity makes it difficult to manually probe the surface reactivity of such clusters. Here, we present a simple and automated method to systematically discover reaction pathways on cluster surfaces, based on the automated cluster surface scanning (ACSS) technique for mapping out potential energy surfaces. We showcase our method on 55-atom icosahedral Cu and Ag clusters, where we determine the activation energies of four elementary steps common in heterogeneous catalysis – hydrogen recombination (H* + H* → H 2 * + *), oxygen recombination (O* + O* → O 2 * + *), water formation (OH* + H* → H 2 O* + *), and CO oxidation (CO* + O* → CO 2 * + *) – with density functional theory calculations (DFT-PBE + D3). We show that the ACSS method requires significantly less human effort than the established manually performed climbing-image nudged elastic band (MP + CI-NEB) technique and locates transition states with comparable accuracy (root-mean-squared error of 0.10 eV) and similar computational cost. Rigorous sampling of the potential energy surface with the ACSS method allows one to locate all lowest-energy reaction pathways obtained via the MP+CI-NEB approach, as well as alternative pathways that one may have missed with the MP+CI-NEB approach due to the many possible pathways available on these clusters. The accuracy and efficiency afforded by the ACSS method could enable high-throughput exploration of the diverse reactivity of metal clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fabrication of Large-Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

Catalytic condensers stabilize charge on either side of a high-k dielectric film to modulate the electronic states of a catalytic layer for the electronic control of surface reactions. Here, carbon sputtering provided for fast, large-scale fabrication of metal–carbon catalytic condensers required for industrial application. Carbon films were sputtered on HfO 2 dielectric/p-type Si with different thicknesses (1, 3, 6, and 10 nm), and the enhancement of conductance and capacitance of carbon films was observed upon increasing the carbon thickness following thermal treatment at 400 °C. After Pt deposition on the carbon films, the Pt catalytic condenser exhibited a high capacitance of ∼210 nF/cm 2 that was maintained at a frequency ∼1000 Hz, satisfying the requirement for a dynamic catalyst to implement catalytic resonance. Temperature-programmed desorption of carbon monoxide yielded CO desorption peaks that shifted in temperature with the varying potential applied to the condenser (−6 or +6 V), indicating a shift in the binding energy of carbon monoxide on the Pt condenser surface. A substantial increase in capacitance (∼2000 nF/cm 2 ) of the Pt-on-carbon devices was observed at elevated temperatures of 400 °C that can modulate ∼10% of charge per metal atom when 10 V potential was applied. A large catalytic condenser of 42 cm 2 area Pt/C/HfO 2 /Si exhibited a high capacitance of 9393 nF with a low leakage current/capacitive current ratio (<0.1), demonstrating the practicality and versatility of the facile, large-scale fabrication method for metal–carbon catalytic condensers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Lanthanum induced lattice strain improves hydrogen sulfide capacities of copper oxide adsorbents

This work probes the effects of La on reactions involving CuO sorbents and H 2 S in gaseous streams. La-CuO sorbents with nominal La/Cu atomic ratios of 1:2 achieved higher capacities (27 and 36 g H 2 S per 100 g sorbent) compared to CuO sorbents (25 g H 2 S per 100 g sorbent). Here, comparison of the La-CuO sorbents using energy dispersive x-ray spectroscopy and La L 3 -edge XAS suggested that increased capacity resulted from more uniform dispersion of La within the CuO phase (3.3 wt.% vs. 1.0 wt.% La). X-Ray absorption near edge structure analysis suggested more electron-rich Cu species in La-CuO samples, while extended X-ray absorption fine structure modeling showed an increase in single-scattering path lengths for neighboring and near-neighbor atoms. These changes suggest that La induces strain in the Cu-O lattice, thereby increasing H 2 S capacity by reducing energy barriers associated with surface reactions between oxygen atoms and adsorbed H 2 S molecules.

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

Erratum: “History of atomic layer deposition and its relationship with the American Vacuum Society” [J. Vac. Sci. Technol. A 31, 050818 (2013)]

The authors of this review article published in 20131 would like to correct some text and references relating to the first observations and publications on molecular layering. In Sec. II, “Early Years of Atomic Layer Processes” in the original article,1 the first two sentences of the fourth paragraph should instead say “The ALD principle, where surface reactions follow a binary sequence of self-limiting half-reactions, was reported under the name ‘molecular layering’ in the 1960s by S. I. Kol’tsov from Leningrad Technological Institute.2–6 These experiments were conducted under the scientific supervision of V. B. Aleskovskii. The ‘framework hypothesis,’ an antecedent to molecular layering, was proposed by V. B. Aleskovskii in 1952.6” In addition, again in this same section and paragraph, the last two sentences should instead say “In the 1969 article,3 the authors report that the initial reaction between TiCl4 and Si–OH tends to involve 3 Si–OH, forming one Ti–Cl, whereas after the first water step, the second TiCl4 exposure reacts with 2 Ti–OH, forming Ti–Cl2 groups. In the 1969 paper,3 a planar thin film was not produced or evaluated, although nanolayers were prepared by molecular layering at that time.6” These corrections do not affect other sections or the conclusions drawn in the article.

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

Accuracy of XAS theory for unraveling structural changes of adsorbates: CO on Ni(100)

Studying surface reactions using ultrafast optical pump and X-ray probe experiments relies on accurate calculations of X-ray spectra of adsorbates for correct identification of the spectral signatures and their dynamical evolution. We show that experimental XAS can be well reproduced for the different binding sites in a static prototype system CO/Ni(100) at a standard DFT (GGA) level of theory, using a plane-wave basis and pseudopotentials. This validates its utility in analyzing ultrafast X-ray probe experiments. The accuracy of computed relative core level binding energies is about 0.2 eV, representing a lower limit for which spectral features can be resolved with this method. We also show that the commonly used Z +1 approximation gives very good core binding energy shifts overall. However, we find a discrepancy for CO adsorbed in the hollow site, which we assign to the significantly stronger hybridization in hollow bonding than in on-top.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Spatially Precise Light‐Activated Dedoping in Wafer‐Scale MoS 2 Films

2D materials, particularly transition metal dichalcogenides (TMDCs), have shown great potential for microelectronics and optoelectronics. However, a major challenge in commercializing these materials is the inability to control their doping at a wafer scale with high spatial fidelity. Interface chemistry is used with the underlying substrate oxide and concomitant exposure to visible light in ambient conditions for photo-dedoping wafer scale MoS 2 . It is hypothesized that the oxide layer traps photoexcited holes, leaving behind long-lived electrons that become available for surface reactions with ambient air at sulfur vacancies (defect sites) resulting in dedoping. Additionally, high fidelity spatial control is showcased over the dedoping process, by laser writing, and fine control achieved over the degree of doping by modulating the illumination time and power density. This localized change in MoS 2 doping density is very stable (at least 7 days) and robust to processing conditions like high temperature and vacuum. The scalability and ease of implementation of this approach can address one of the major issues preventing the “Lab to Fab” transition of 2D materials and facilitate its seamless integration for commercial applications in multi-logic devices, inverters, and other optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Visualizing the Nanoscale Oxygen and Cation Transport Mechanisms during the Early Stages of Oxidation of Fe–Cr–Ni Alloy Using In Situ Atom Probe Tomography

Abstract Understanding the early stages of interactions between oxygen and material surfaces—especially at very high spatial resolutions—is highly beneficial for fields ranging from materials degradation, corrosion, geological sciences, forensics, and catalysis. The ability of in situ atom probe tomography (APT) is demonstrated to track the diffusion of oxygen and metal ions at nanoscale spatial resolution during the early stages of oxidation of a model Fe–Cr–Ni alloy. Using 18 O isotope tracers in these in situ APT experiments and complementary ex situ multimodal microscopy, spectroscopy, and computational simulations allows to precisely analyze the kinetics of oxidation and determine that outward cation diffusion to oxide/air interface is the primary mechanism for intragranular oxide growth in this alloy at 300 °C. This unique in situ isotopic tracer APT approach and the insights gained can be highly beneficial for studying early stages of gas–surface reactions in a broad array of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In–Depth Analysis of the Degradation Mechanisms of High–Nickel, Low/No–Cobalt Layered Oxide Cathodes for Lithium–Ion Batteries

A rational compositional design of high-nickel, cobalt-free layered oxide materials for high-energy and low-cost lithium-ion batteries would be expected to further propel the widespread adoption of electric vehicles (EVs), yet a composition with satisfactory electrochemical properties has yet to emerge. The previous work has demonstrated a promising LiNi 0.883 Mn 0.056 Al 0.061 O 2 (NMA-89) composition that outperformed high-nickel, cobalt-containing analogs in cycling stability and maintained a comparable rate performance and thermal stability. Herein, the capacity fading mechanism of NMA-89 in a pouch full cell with a 4.2 V cutoff is compared to that of its cobalt-containing analogs. The results reveal that particle cracking in LiNi 0.89 Mn 0.055 Co 0.055 O 2 (NMC-89) and LiNi 0.883 Co 0.053 Al 0.064 O 2 (NCA-89) leads to a loss of active material and an increase in surface area, thereby exacerbating structural and surface instabilities, accelerating impedance and polarization growth, and ultimately reducing their capacity retentions. LiNi 0.89 Mn 0.044 Co 0.042 Al 0.013 Mg 0.011 O 2 (NMCAM-89) and NMA-89 experience subdued surface reactions and maintain spherical particle structures, both of which are conducive to their capacity retentions during long-term cycling. Furthermore, this investigation offers insights into how specific transition-metal ions dictate the electrochemical stability of high-Ni layered oxide cathode materials, highlights the benefit of Mn-Al combination in NMA-89, and presents potential strategies to further enhance the performance of this novel class of cathode materials.

degradation mechanisms↗
DOE OSTI2024

Anomalous Role of Carbon in Pd‐Catalyzed Selective Hydrogenation

Carbonaceous species, including subsurface carbidic carbon and surface carbon, play crucial roles in heterogeneous catalysis. Many reports suggested the importance of subsurface carbon in the selective hydrogenation of alkynes over Pd‐based catalysts. However, the role of surface carbon has been largely overlooked. Here, we demonstrate that subsurface carbon in Pd is not responsible for the selectivity in acetylene hydrogenation. In contrast, the structure of surface carbonaceous species plays a decisive role in hydrogenation selectivity. Electron microscopy and spectroscopy evidence, along with theoretical modelling, reveal that partial graphitization of surface carbonaceous species results in unique spatial confinement of surface reaction intermediates, thus altering the reaction energy landscape in favour of ethylene desorption as opposed to over‐hydrogenation. This mechanism for selectivity control is analogous to enzyme catalysis, where the active centers selectively attract reactants and release products. Similar mechanism may be present in CO/CO 2 hydrogenation and alkane dehydrogenation reactions.

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

Water effects on NH 3 -SCR over Cu-based small-pore zeolite catalysts: A review

The selective catalytic reduction (SCR) of NO x with NH 3 as the reductant over small-pore Cu-zeolite catalysts is a leading strategy for controlling emissions from diesel engines and mobile sources. While the hydrothermal stability of Cu-zeolites such as Cu-SSZ-13, Cu-SAPO-34, and Cu-SSZ-39 has been extensively studied, the multifaceted role of water vapor under operating conditions has only recently received systematic attention. Water impacts multiple aspects of SCR catalysis, including NO x conversion, N 2 O formation, Cu ion speciation, redox kinetics, and surface reactions. This review comprehensively summarizes recent advances in understanding the effect of water on NH 3 -SCR over Cu-based catalysts. For Cu-SSZ-13, water vapor induces both inhibitory and promotive effects depending on temperature, Cu loading, and Si/Al ratio by altering NH 3 adsorption, Cu mobility, and redox half-cycle kinetics. Studies have revealed that water can suppress ammonium nitrate formation at low temperatures and enhance nitrate pathways at higher temperatures. Over Cu-SAPO-34, water promotes NO conversion by improving Cu(II) reducibility and strengthening Brønsted acidity. First-principles calculations confirm that water-coordinated Cu species lower O 2 activation barriers. In Cu-SSZ-39, water was found to facilitate Cu reduction, migration, and O 2 activation, resulting in superior water tolerance and unexpected catalytic promotion. Both experimental and computational studies highlight that water vapor exerts complex, catalyst-dependent effects on NH 3 -SCR performance, underscoring the need for tailored catalyst designs that leverage beneficial water interactions while minimizing inhibitory impacts.

Ammonia selective catalytic reduction↗
DOE OSTI2024

Ru/MgO catalyst with dual Ru structure sites for efficient CO production from CO 2 hydrogenation

The development and comprehension of supported metal catalysts for CO 2 hydrogenation is of paramount importance in mitigating the net CO 2 emissions. Supported Ru catalysts have been widely recognized in facilitating CO 2 methanation, on which recent findings suggest that the CO 2 hydrogenation process can be manipulated to favor the reverse water–gas shift (RWGS) pathway by precisely adjusting the size of Ru particles. However, the size-dependent impact of Ru remains a topic of lively debate. In this work, Ru/MgO catalysts with Ru in the form of single atoms (Ru 1 ) and few-atom cluster (Ru FAC ) structures were prepared for CO 2 hydrogenation. The 1.0Ru/MgO catalyst (with 1 wt.% of Ru), featuring a mixture of Ru 1 and Ru FAC with a size of 0.6–1.0 nm, showed the highest CO yield (38% at 500 °C) with balanced CO 2 conversion and CO selectivity. Transient CO 2 hydrogenation and temperature-programmed surface reaction (TPSR) studies suggested that the adsorbed CO 2 species participated in CO 2 hydrogenation. On Ru 1 sites, CO 2 hydrogenation followed the RWGS pathway, resulting in the production of CO. In contrast, on Ru FAC sites, the enhanced H 2 dissociation ability, along with the presence of adsorbed bidentate and monodentate carbonate species at the Ru-MgO interfaces, facilitated the formation of CH 4 through the CO 2 methanation pathway. In conclusion, this study highlights the critical roles of Ru structure and local environment in defining the CO 2 hydrogenation pathways and provides new design principles for highly active Ru-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Polyolefin melt-phase effects on alkane hydrogenolysis over Pt catalysts

Supported transition metal catalyzed, chemical upcycling of polyolefins by hydrogenolysis typically occurs in a polymer melt phase at elevated temperatures (T > 200 ºC). Currently, the impact of the melt phase on the catalytic activity and selectivity of the transition metal is largely unknown. Herein, we use a hybrid quantum mechanical/molecular mechanical (QM/MM) approach to investigate the melt-phase effects on the adsorption free energy (∆∆G$^{gas→liq}_{Adsorbate}$) of atomic hydrogen, 12 hydrocarbon molecules, and 4 transition states in the hydrogenolysis mechanism of butane on a Pt(111) catalyst surface at 573 K in the presence of a polyethylene surrogate melt consisting of C 36 H 74 chains. The smallest and largest endergonic melt phase effects, (∆∆G$^{gas→liq}_{Adsorbate}$), belong to hydrogen (0.045 eV) and butane (1.357 eV). Altogether, we find melt-phase effects are significant and change the activity of transition metal catalysts. Beyond an overall reduced adsorption strength, elementary surface reactions are also affected by the melt phase.

Pt catalysis↗
DOE OSTI2023

Mean field model parameterization to recover coverage-dependent kinetics

Lateral interactions between adsorbates introduce coverage dependence into adsorption energies and activation barriers of surface reactions. Lattice-based kinetic Monte Carlo (kMC) simulations can capture these interactions quantitatively but are laborious to parameterize and solve. Mean field models are more tractable, but protocols to construct and parameterize them are unclear. Here we explore the ability of a coverage-aware mean-field model to map to a lattice-kMC model of a generic two-step reaction network, including quasi-equilibrated adsorption and rate-limiting dissociation steps. We derive expressions for mean-field and coverage-dependent adsorption energies and dissociation barriers and parameterize against lattice-kMC predictions. We show that the parameterized mean-field rates correlate with ground truth lattice-kMC results across a wide range of reaction conditions and identify regions where the mean field fails. The mean field model similarly captures kMC-derived rate-order, Arrhenius and Sabatier plots at a greatly reduced computational cost. Further, the results provide guidance for parameterizing mean-field models, benchmarked against explicit lattice-based approaches for incorporating the influence of coverage effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A level-set immersed boundary method for reactive transport in complex topologies with moving interfaces

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface reactions is tracked by the level-set method, while the immersed boundary method captures the momentum and mass transport at the interface. The proposed method is capable of accurately modeling transport near evolving boundaries in Cartesian grids. The framework formulation guarantees second order accuracy in space. Since the interface velocity is only defined at the moving boundary, an interface velocity propagation method is also proposed. The method can be applied to other moving interface problems of the “Stefan” type. Here, we validate the proposed LS-IBM both for flow and transport close to an immersed object with reactive boundaries as well as for crystal growth. Lastly, the proposed method provides a powerful tool to model more realistic problems involving moving reactive interfaces in complex domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces

The formation of nanoclusters on metal surfaces in the presence of reactive environments is a phenomenon with important implications for catalysis. These nanoclusters are composed of atoms ejected from undercoordinated sites such as step edges, and their presence alters the catalytic properties of solid materials. We perform density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to investigate the formation and reactivity of copper clusters on Cu(111). Our results indicate a considerably higher reactivity of small copper nanoclusters, with up to seven atoms in size on roughened copper surfaces than on pristine Cu(111) and Cu(211). Regarding the restructuring events that give rise to nanoclusters under CO atmospheres, we determine that the ejection of Cu atoms from step edges and their migration therefrom to adjacent Cu(111) terraces are, by and large, driven by CO coverage effects. By means of KMC simulations, which account for CO–CO lateral interactions and CO–induced surface restructuring, we show that temperature programmed desorption (TPD) holds promise for the detection of highly reactive nanoclusters. Furthermore, our approach showcases how surface restructuring and surface–adsorbate bond breaking can be combined when modeling surface reactions and contributes to the development of an advanced understanding of the nature of active site under reaction conditions.

catalyst dynamic restructuring↗
DOE OSTI2023

Voltammetric Measurement of Rates and Energetics for Surface Methoxylation of Si(100) in Methanol with Dissolved Electron Acceptors Using Si Ultramicroelectrodes

The steady-state voltammetric responses of n-type Si(100) semiconductor ultramicroelectrodes (SUMEs) immersed in air- and water-free methanolic electrolytes have been measured. The response characteristics of these SUMEs in the absence of illumination were modeled and understood through a framework that describes the distribution of the applied potential across the semiconductor/electrolyte contact using four discrete regions: the semiconductor space charge, surface, Helmholtz, and diffuse layers. The latter region was described by the full Gouy–Chapman model. This framework afforded insight on how relevant parameters such as the semiconductor band edge potentials, the reorganization energies for charge transfer, the standard potential of redox species in solution, the density and energy of surface state populations, and the presence of an insulating (tunneling) layer individually and collectively dictate the observable current–potential responses. With this information, the methoxylation of Si surfaces was evaluated by analysis of the change in voltammetric responses during the course of prolonged immersion in methanol. Here, the electrochemical data were consistent with a surface methoxylation mechanism that depended on the standard potential of redox species dissolved in solution. Estimates of the enthalpies of adsorption as well as the potential-dependent rate constant for surface methoxylation were obtained. Collectively, these measurements supported the contention that the rates of Si surface reactions can be systematically tuned by exposure to dissolved outer-sphere electron acceptors. Moreover, the data represent the quantitative utility of voltammetry with SUMEs for the measurement of semiconductor/liquid contacts.

14 SOLAR ENERGY↗
DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗