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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Surface Basic Site Effect on Boron-Promoted Platinum Catalysts for Dry Reforming of Methane

Platinum has been shown to be an active catalyst for the dry reforming of methane (DRM), which converts CO 2 and CH 4 into 2CO and 2H 2 (synthesis gases) that can further be processed to produce valuable chemical feedstocks. Catalytic activity is often improved by the addition of promoter atoms, which are typically transition metals or noble metals, such as PtNi and PtSn. Recently, boron has shown to be an effective and low-cost catalyst promoter. Pt/B/SiO 2 catalysts were prepared for DRM catalysis and compared with Pt/SiO 2 catalysts without boron promotion. Both catalysts had similar surface concentrations of platinum, but the catalytic activity at 750 °C after 14 h for boron-containing catalyst was very high, resulting in nearly 100% CO 2 conversion and a H 2 /CO ratio close to unity, compared to 12% CO 2 conversion and H 2 /CO of 0.35 for boron-free Pt/SiO 2 . The catalysts were investigated with X-ray absorption spectroscopy (XAS), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FTIR), and CO 2 temperature-programmed desorption (CO 2 -TPD) to identify the deactivating factors. It was determined that neither platinum nanoparticle sintering nor coking was a significant factor in catalyst deactivation; instead, boron had an effect on the reactive surface groups on the SiO 2 support. Finally, these surface groups, such as hydroxyls and surface basic sites, enhance the adsorption of CO 2 and potentially stabilize intermediate carbonate species, resulting in a high CO 2 conversion for boron-promoted platinum catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spatial heterogeneity effects on land surface modeling of water and energy partitioning

Abstract. Understanding the influence of land surface heterogeneity on surface water and energy fluxes is crucial for modeling earth system variability and change. This study investigates the effects of four dominant heterogeneity sources on land surface modeling, including atmospheric forcing (ATM), soil properties (SOIL), land use and land cover (LULC), and topography (TOPO). Our analysis focused on their impacts on the partitioning of precipitation (P) into evapotranspiration (ET) and runoff (R), partitioning of net radiation into sensible heat and latent heat, and corresponding water and energy fluxes. An initial set of 16 experiments were performed over the continental US (CONUS) using the E3SM land model (ELMv1) with different combinations of heterogeneous and homogeneous datasets. The Sobol' total and first-order sensitivity indices were utilized to quantify the relative importance of the four heterogeneity sources. Sobol' total sensitivity index measures the total heterogeneity effects induced by a given heterogeneity source, consisting of the contribution from its own heterogeneity (i.e., the first-order index) and its interactions with other heterogeneity sources. ATM and LULC are the most dominant heterogeneity sources in determining spatial variability of water and energy partitioning, mainly contributed by their own heterogeneity and slightly contributed by their interactions with other heterogeneity sources. Their heterogeneity effects are complementary, both spatially and temporally. The overall impacts of SOIL and TOPO are negligible, except TOPO dominates the spatial variability of R/P across the transitional climate zone between the arid western and humid eastern CONUS. Accounting for more heterogeneity sources improves the simulated spatial variability of water and energy fluxes when compared with ERA5-Land reanalysis dataset. An additional set of 13 experiments identified the most critical components within each heterogeneity source, which are precipitation, temperature, and longwave radiation for ATM, soil texture, and soil color for SOIL and maximum fractional saturated area parameter for TOPO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Microstructure-Sensitive modeling of surface roughness and notch effects on extreme value fatigue response

Fatigue life knockdown due to surface roughness induces local stress concentrations. Physical fatigue experiments are crucial to qualify materials for use but are limited in their capability to examine the mechanisms underlying the fatigue crack formation driving force due to these stress concentrations. Microstructure-sensitive computational models can aid in this regard and are employed in this work to examine the effects of surface roughness in Al 7075-T6. Digital microstructure models are subjected to crystal plasticity finite element method (CPFEM) simulations to examine the combined effects of microstructure and grain scale asperities on the driving force for fatigue crack formation. Following elastic–plastic shakedown, mesoscale volume-averaged fatigue indicator parameters (FIPs) are computed within fatigue damage process zones of grains. An increase in the intensity of realistic surface roughness profiles corresponds accordingly to larger FIPs but it is difficult to precisely interpret the mechanisms and effects of this intensification. We thus parametrically investigate surface asperities that couple with microstructure and lack of constraint on slip at the free surface to describe microstructure-sensitive surface roughness knockdown effects on fatigue resistance. The depth of a single valley (i.e., notch) due to surface roughness is found to be more detrimental to fatigue resistance than the radius (i.e., notch width, not to be confused with notch acuity). Finally, we also find that different crystallographic textures, grain morphologies, and number of sampled grains have a limited effect on the depth of influence of these notches.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nuclear quantum effects of metal surface-mediated C–H activation

The nuclear quantum effects of surface-mediated C–H activation of surface CH 3 are considered for the pristine Pt(111) and Au(111) surfaces at 300 K. The kinetic barriers without nuclear quantum effects are calculated using both static density functional theory calculations and ab initio molecular dynamics. Static calculations are performed using the harmonic approximation while the free energy pathway is calculated using enhanced sampling molecular dynamics. Machine learning potentials are trained using generated datasets and validated against the ab initio molecular dynamics generated free energy pathways. The machine learning potentials are used to perform centroid molecular dynamics to consider the nuclear quantum effects of C–H activation. Nuclear quantum effects are found to have a very significant effect on the free energy pathway, with reduced importance at higher temperatures and in the CD 3 case.

Bunting, Rhys J. [Lawrence Livermore National Labo↗
DOE OSTI2023

Comparing the cooling effectiveness of operationalisable urban surface combination scenarios for summer heat mitigation

Extreme summer heat in cities exacerbates the vulnerability of urban communities to heatwaves. Vegetative and reflective urban surfaces can help reduce urban heat. This study investigated the impacts of urban trees, green roofs and cool roofs on heat mitigation during average and extreme summer conditions in temperate oceanic Melbourne, Australia. We simulated the city climate using ‘The Air Pollution Model’ (TAPM) at a 1 km spatial resolution over 10 years, which according to our review of the literature, was the most prolonged period for simulation in Melbourne. During a widespread heatwave event, some of the tested scenarios with combined surface parameters could reduce the extreme values of the energy budget components- sensible heat, latent heat, and storage heat fluxes up to seasonal averages compared to the existing situation for Melbourne (control). The scenario with the highest (reasonable maximum) ground-level vegetation, green roofs, and cool roofs could reduce air temperatures up to 2.4 °C. The simulations suggest that a combined strategy with vegetative and high-albedo surfaces will deliver higher effectiveness with maximum cooling benefits and cost-effectiveness than individual strategies in cities. These results suggest the importance of collaborative strategic planning of urban surfaces to make cities healthier, sustainable, and liveable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Pretreatment Effects on the Surface Chemistry of Small Oxygenates on Molybdenum Trioxide

Understanding surface reactions of biomass-derived oxygenates on metal oxides is important for designing catalysts for valorization of biomass. As such, This work elucidated the effect of different pretreatments on molybdenum trioxide (MoO 3 ) to understand how surface reactivity is controlled by the surface oxidation state. The catalyst was pretreated in oxidative, inert, and reducing environments. The inert and reducing pretreatments created oxygen vacancies on the catalyst surface that acted as active sites for the adsorption of oxygenated molecules, with the reducing pretreatment yielding a higher density of these active sites. Exposing the catalyst to an alcoholic solvent such as methanol also led to a partial reduction similar to the inert pretreatment. After pretreatment, the catalyst was exposed to ethanol, acetaldehyde, and crotonaldehyde with subsequent characterization by diffuse reflectance infrared spectroscopy (DRIFTS), temperature-programmed desorption (TPD), X-ray absorption near edge spectroscopy (XANES), and X-ray photoelectron spectroscopy (XPS). Density functional theory (DFT) was also used to determine adsorption configurations and energies of ethanol, acetaldehyde, and crotonaldehyde. Reduced surfaces were shown to have a stronger affinity for carbonyls, leading to a higher activity for the aldol condensation of acetaldehyde and ethanol to C 4 molecules. Catalysts pretreated in an oxidative environment were completely inactive toward chemisorption and reaction of acetaldehyde.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Lower Temperature Annealing of Vapor Diffused Nb₃Sn for Accelerator Cavities

Nb₃Sn is a next-generation superconducting material for the accelerator cavities with higher critical temperature and superheating field, both twice compared to Nb. It promises superior performance and higher operating temperature than Nb, resulting in significant cost reduction. So far, the Sn vapor diffusion method is the most preferred and successful technique to coat niobium cavities with Nb₃Sn. Although several post-coating techniques (chemical, electrochemical, mechanical) have been explored to improve the surface quality of the coated surface, an effective process has yet to be found. Since there are only a few studies on the post-coating heat treatment at lower temperatures, we annealed Nb₃Sn-coated samples at 800 C - 1000 C to study the effect of heat treatments on surface properties, primarily aimed at removing surface Sn residues. This paper discusses the systematic surface analysis of coated samples after annealing at temperatures between 850 C and 950 C.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Numerical study of the effect of propped surface area and fracture conductivity on shale gas production: Application for multi-size proppant pumping schedule design

Hydraulic fracturing is a technique extensively used in the oil and gas industry, where water, proppant (sand) and additives are injected into unconventional reservoirs to enhance the recovery of shale hydrocarbon. Although some previous studies have developed pumping schedules that maximize gas production for a single-size proppant, there are very few studies that consider the effect of varying proppant diameters across pumping stages on shale gas production. Motivated by this, we carried out an extensive sensitivity analysis to determine the effect of different proppant diameters on the average fracture conductivity (FC), average propped surface area (PSA) and cumulative shale gas production volume. We found out that the cumulative shale gas production volume depends on both the average PSA and average FC. We also found out that small-diameter proppant resulted in higher average PSA and lower average FC, whereas large-diameter proppant resulted in lower average PSA and higher average FC. Hence, we designed a multi-size proppant pumping schedule considering both of these parameters into account for simultaneously propagating multiple fractures to maximize shale gas production from unconventional reservoirs. Since the size of injected proppant particles determines the average PSA and average FC for the propped hydraulic fractures, we developed a novel framework called Sequentially Interlinked Modeling Structure (SIMS) to predict the average PSA, average FC and cumulative shale gas production volume at the end of 10 years for a given pumping schedule. Then, we used this SIMS framework to obtain a multi-size proppant pumping schedule that maximizes shale gas production. In closing, we demonstrated that the obtained pumping schedule gives a cumulative shale gas production volume greater than the values obtained from the existing pumping schedules.

03 NATURAL GAS↗
DOE OSTI2024

Goethite and Hematite Nucleation and Growth from Ferrihydrite: Effects of Oxyanion Surface Complexes

The presence of oxyanions, such as nitrate (NO 3 – ) and phosphate (PO 4 3– ), regulates the nucleation and growth of goethite (Gt) and hematite (Hm) during the transformation of ferrihydrite (Fh). Our previous studies showed that oxyanion surface complexes control the rate and pathway of Fh transformation to Gt and Hm. However, how oxyanion surface complexes control the mechanism of Gt and Hm nucleation and growth during the Fh transformation is still unclear. Here, we used synchrotron scattering methods and cryogenic transmission electron microscopy to investigate the effects of NO 3 – outer-sphere complexes and PO 4 3– inner-sphere complexes on the mechanism of Gt and Hm formation from Fh. Our TEM results indicated that Gt particles form through a two-step model in which Fh particles first transform to Gt nanoparticles and then crystallographically align and grow to larger particles by oriented attachment (OA). In contrast, for the formation of Hm, imaging shows that Fh particles first aggregate and then transform to Hm through interface nucleation. This is consistent with our X-ray scattering results, which demonstrate that NO 3 – outer-sphere and PO 4 3– inner-sphere complexes promote the formation of Gt and Hm, respectively. These results have implications for understanding the coupled interactions of oxyanions and iron oxy-hydroxides in Earth-surface environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics

Electrocatalytic hydrogen evolution reaction (HER) is critical for green hydrogen generation and exhibits distinct pH-dependent kinetics that have been elusive to understand. A molecular-level understanding of the electrochemical interfaces is essential for developing more efficient electrochemical processes. Here we exploit an exclusively surface-specific electrical transport spectroscopy (ETS) approach to probe the Pt-surface water protonation status and experimentally determine the surface hydronium pK a = 4.3. Quantum mechanics (QM) and reactive dynamics using a reactive force field (ReaxFF) molecular dynamics (RMD) calculations confirm the enrichment of hydroniums (H 3 O + * ) near Pt surface and predict a surface hydronium pK a of 2.5 to 4.4, corroborating the experimental results. Importantly, the observed Pt-surface hydronium pK a correlates well with the pH-dependent HER kinetics, with the protonated surface state at lower pH favoring fast Tafel kinetics with a Tafel slope of 30 mV per decade and the deprotonated surface state at higher pH following Volmer-step limited kinetics with a much higher Tafel slope of 120 mV per decade, offering a robust and precise interpretation of the pH-dependent HER kinetics. These insights may help design improved electrocatalysts for renewable energy conversion.

Zhong, Guangyan↗
DOE OSTI2023

Remote effects of Tibetan Plateau spring land temperature on global subseasonal to seasonal precipitation prediction and comparison with effects of sea surface temperature: the GEWEX/LS4P Phase I experiment

The prediction skill for precipitation anomalies in late spring and summer months—a significant component of extreme climate events—has remained stubbornly low for years. This paper presents a new idea that utilizes information on boreal spring land surface temperature/subsurface temperature (LST/SUBT) anomalies over the Tibetan Plateau (TP) to improve prediction of subsequent summer droughts/floods over several regions over the world, East Asia and North America in particular. The work was performed in the framework of the GEWEX/LS4P Phase I (LS4P-I) experiment, which focused on whether the TP LST/SUBT provides an additional source for subseasonal-to-seasonal (S2S) predictability. The summer 2003, when there were severe drought/flood over the southern/northern part of the Yangtze River basin, respectively, has been selected as the focus case. With the newly developed LST/SUBT initialization method, the observed surface temperature anomaly over the TP has been partially produced by the LS4P-I model ensemble mean, and 8 hotspot regions in the world were identified where June precipitation is significantly associated with anomalies of May TP land temperature. Consideration of the TP LST/SUBT effect has produced about 25–50% of observed precipitation anomalies in most hotspot regions. The multiple models have shown more consistency in the hotspot regions along the Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train. The mechanisms for the LST/SUBT effect on the 2003 drought over the southern part of the Yangtze River Basin are discussed. For comparison, the global SST effect has also been tested and 6 regions with significant SST effects were identified in the 2003 case, explaining about 25–50% of precipitation anomalies over most of these regions. This study suggests that the TP LST/SUBT effect is a first-order source of S2S precipitation predictability, and hence it is comparable to that of the SST effect. With the completion of the LS4P-I, the LS4P-II has been launched and the LS4P-II protocol is briefly presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The NO reduction by CO over NiO x /CeO 2 catalysts with a fixed Ni surface density: pretreatment effects on the catalyst structure and catalytic activity

NiO x /CeO 2 catalysts have shown promising results in various catalytic reactions, including the NO reduction by CO. Here, in this study, we investigated the effect of oxidation and reduction treatments on the NO reduction by CO over pretreated NiO x /CeO 2 catalysts. A series of oxidized and reduced supported NiO x catalysts were synthesized in two steps: (1) the pretreatment of CeO 2 supports at different temperatures (400, 500, and 700 °C) under oxidizing and reducing conditions and (2) the synthesis of NiO x /CeO 2 catalysts by an incipient wetness impregnation method (IWI) with a fixed surface density of 5.3 Ni per nm 2 under specific conditions (oxidation/reduction) applied during the CeO 2 treatment. The prepared catalysts were characterized via BET, ICP/OES, Raman, XPS, and XRD to understand their physicochemical properties. The results showed that as the pretreatment temperature increased, the physicochemical properties of NiO x /CeO 2 catalysts were changed: a decreased specific surface area (SSA), decreased oxygen vacancy/defect sites, and an increased crystallite size. The oxidized NiO x /CeO 2 catalyst at a lower pretreatment temperature displayed a better catalytic activity, indicating that the physicochemical properties of the catalysts were key factors in enhancing the catalytic activity. To understand the intermediate species and reaction mechanism during the NO reduction by CO, an in situ DRIFTS study was performed and a possible reaction mechanism was also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of graphene surface functionalities towards controlled reinforcement of a lignin based renewable thermoplastic rubber

In this report, we describe methods to enhance mechanical properties of a renewable thermoplastic rubber by incorporating functional graphene platelets into an equal-mass mixture of lignin, a feedstock from plant biomass, and a nitrile-butadiene rubber having 41 mol % acrylonitrile content (NBR41) that form a nanocomposite. Not all lignins yield mechanically strong material when they are combined with NBR41, and thus, limit its use for such rubbery products. Here, we evaluate different graphene oxides (GO) and reduced graphene oxides (rGO) dry-powders with different surface areas, functionality, and wettability in the synthesis of performance-enhanced nanocomposites of soft lignin/NBR41 matrix via a solvent-free, high shear reactive process. High surface area GO (HSGO) platelets with strong hydrophilicity exhibit good dispersion in the multiphase lignin/NBR41 composites with lignin dispersion varying from 200 to 2000 nm, resulting in superior reinforcement over other graphene derivatives. The addition of 1–4 wt % HSGO increased the tensile stress of the lignin/NBR41 thermoplastic rubber matrix by 60–160% (15–24 MPa) and the modulus by 200–700% (60–140 MPa). Scanning electron microscopy and small angle X-ray scattering results show that the well-dispersed HSGO platelets effectively disrupt the lignin-rich aggregates in NBR41 matrix, resulting in both strength and stiffness enhancements in the formed nanocomposites. This report on performance enhancement of lignin-based renewable polymers via the production of nanocomposite would increase potential for ‘finding the value of lignin’—a grand challenge associated with modern biorefineries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interplay of Quantum Size Effect and Tensile Strain on Surface Morphology of β-Sn(100) Islands

The quantum size effect (QSE) and strain effect are two key factors influencing the surface morphology of thin films, which can increase film surface roughness through QSE-induced thickness oscillation and strain-induced island formation, respectively. Surface roughness usually manifests in the early stages of film growth and diminishes beyond a critical thickness. In this work, we employ molecular beam epitaxy (MBE) to grow β-Sn(100) islands with varying thickness N on bilayer graphene-terminated 6H-SiC(0001) substrates. Scanning tunneling microscopy and spectroscopy measurements reveal an inverse surface roughness effect that highlights the interplay of QSE and misfit strain in shaping the surface morphology of β-Sn(100) islands. For N ≤ 10, the islands exhibit flat surfaces, while for N ≥ 26, the island surfaces become corrugated and patterned. For the intermediate range, i.e., 12 ≤ N ≤ 24, both flat and patterned surfaces coexist, with the percentage coverage of the patterned surface oscillating as a function of N. By performing density functional theory calculations, we demonstrate that the unusual surface pattern evolution in our MBE-grown β-Sn(100) islands is a result of the interplay between QSE-induced surface roughing and tensile strain-induced smoothening effect.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Stress-dominated growth of two-dimensional materials on nonplanar substrates

Curved features are ubiquitous on solid surfaces, but the effect of surface curvatures on growth of two-dimensional (2D) materials has not yet been established. Using a newly developed method based on the Metropolis algorithm and taking graphene as a prototype, we find that a curved feature on substrates can result in a variety of topological defects in 2D materials. As the feature's size increases by just nanometers, the defects can vary from adatoms, dislocation pairs, and grain boundary scars to long-range grain boundaries, in contrast to previously reported defect-free modes of rigid colloidal crystals growing on spheres. We identify an important role of curvature-induced lattice stress in lowering the growth rate over the curved features and driving a plastic instability in the materials. When the feature's size increases to several nanometers, the stress effect is compromised by an enhanced effect of geodesic curvature, yielding long-range grain boundaries as a result of increased local growth rate on the feature with respect to that on flat regions. Here we further provide a ‘phase diagram’ of defects that helps to guide a rational choice of geometrical parameters of features towards the growth of high-quality 2D materials as well as controllable creation of topological defects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Steam‐Induced Coarsening of Single‐Unit‐Cell MFI Zeolite Nanosheets and Its Effect on External Surface Brønsted Acid Catalysis

Abstract Commonly used methods to assess crystallinity, micro‐/mesoporosity, Brønsted acid site density and distribution (in micro‐ vs. mesopores), and catalytic activity suggest nearly invariant structure and function for aluminosilicate zeolite MFI two‐dimensional nanosheets before and after superheated steam treatment. Yet, pronounced reaction rate decrease for benzyl alcohol alkylation with mesitylene, a reaction that cannot take place in the zeolite micropores, is observed. Transmission electron microscopy images reveal pronounced changes in nanosheet thickness, aspect ratio and roughness indicating that nanosheet coarsening and the associated changes in the external (mesoporous) surface structure are responsible for the changes in the external surface catalytic activity. Superheated steam treatment of hierarchical zeolites can be used to alter nanosheet morphology and regulate external surface catalytic activity while preserving micro‐ and mesoporosity, and micropore reaction rates.

Guefrachi, Yasmine↗
DOE OSTI2020

Steam-Induced Coarsening of Single-Unit-Cell MFI Zeolite Nanosheets and Its Effect on External Surface Brønsted Acid Catalysis

Commonly used methods to assess crystallinity, micro-/mesoporosity, Brønsted acid site density and distribution (in micro- vs. mesopores), and catalytic activity suggest nearly invariant structure and function for aluminosilicate zeolite MFI two-dimensional nanosheets before and after superheated steam treatment. Yet, pronounced reaction rate decrease for benzyl alcohol alkylation with mesitylene, a reaction that cannot take place in the zeolite micropores, is observed. Transmission electron microscopy images reveal pronounced changes in nanosheet thickness, aspect ratio and roughness indicating that nanosheet coarsening and the associated changes in the external (mesoporous) surface structure are responsible for the changes in the external surface catalytic activity. Finally, superheated steam treatment of hierarchical zeolites can be used to alter nanosheet morphology and regulate external surface catalytic activity while preserving micro- and mesoporosity, and micropore reaction rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗