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959 records · Page 54
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DOE OSTI2021

Atomic Layer Deposition for Materials-Based H2 Storage: Opportunities and Limitations

The transportation demands in our growing hydrogen (H2) economy requires robust storage systems. The current commercially implemented technology in fuel cell cars relies on the well-established technology of hydrogen gas compressed to 350-700 bar, depending on the application. The compressed gas tanks in use today are bulky and cost intensive. To address this challenge, material-based storage is one of the long-term alternatives considered and constitutes the focus of this talk. Material-based storage is broadly defined as hydrogen bound to solid materials, with its binding strength varying from physisorption to porous materials, such as zeolites and metal organic frameworks, to chemisorption in (complex) metal hydrides. The ultimate targets set by the U.S. Department of Energy for this technology include a system gravimetric capacity of 6.5 wt% and volumetric capacity of 40 g/L at 100 bar, operating temperatures ranging between -40 C and +40 C and adsorption/desorption timescales of < 5 min. Storage in the form of physisorbed or chemisorbed hydrogen has guided the materials research, which metal- organic framework and (complex) metal hydrides being the most promising materials classes. A variety of these materials have met one or more of the targets, but it has remained elusive for a single material system to meet all these stringent requirements. Nano-encapsulation and low-concentration chemical additives have previously been employed separately to overcome such challenges. Functionalization via atomic layer deposition (ALD), however, offers unique characteristics that make it suitable for both, nano-encapsulation and "doping" with low-concentration additives. This deposition technique has sub-monolayer thickness control, is highly conformal in high-surface area materials and is self-limiting, i.e., once the gas-phase precursor reacts with the available surface sites, the surface reactions stop. In this presentation, we will showcase examples where ALD, more generally vapor-phase functionalization, on (complex) metal hydrides and organic frameworks has improved the material properties for H2 storage. In our first study, Al2O3 was deposited on magnesium borohydride, Mg(BH4)2, at room temperature using trimethylaluminum (TMA) and water. From our findings, encouraging initial results were obtained: the H2 desorption temperature was lowered by 60-120 degrees C, the desorbed gravimetric H2 capacity at temperatures < 250 degrees C was doubled, and the desorption kinetics increased by a factor of ~6 compared to uncoated Mg(BH4)2. However, hydrolysis reactions caused by residual surface -OH groups from the ALD water-pulse degraded the sample substantially. Through this study, the use of TMA was observed to be highly reactive with the Mg(BH4)2 surface species, leading to the strategy of exposing the sample only to TMA. The relative mole fraction of the vapor-phase additive can be precisely controlled with the number of TMA pulses and pulse duration. By tuning these parameters, we show in our second study that 10 pulses of TMA at ambient conditions were able to decrease the H2 desorption temperature by ~100 degrees C while retaining <95 % of its H2 capacity. We applied this approach with other additives such as BBr3, TiCl4 and tetrahydrofuran, and demonstrate that this unique approach opens the door to a new class of molecular additives and catalysts which cannot easily be introduced with conventional mechano-chemical or solvent-based techniques for (complex) metal-hydrides. In the case of metal organic frameworks, ALD is a promising technique to functionalize the pores with metal atoms or functional groups able to tune the gas selectivity and binding energy, for which ~15 kJ/mol has been established as the optimal value for H2 storage in sorbent materials. Vapor-phase techniques such as ALD have numerous benefits over other functionalization tools for H2 storage materials opening innumerable opportunities to the field. To exploit these opportunities, the current limitations on room temperature and water-less ALD processes needs to be overcome which will greatly expand the possibilities of encapsulation and incorporation of additives for organic frameworks and (complex) metal hydrides.

atomic layer deposition↗
DOE OSTI2025

Selenium Migration and Local Structures in Cu‐Doped CdSeTe Solar Cells after Aging

Selenium grading plays a critical role in state-of-the-art Cadmium Telluride photovoltaic cells by enhancing long-wavelength absorption and extending minority carrier lifetimes —key to enabling the current performance record of 23.08%. However, very little is understood about selenium motion. In this study, a comprehensive, multimodal, and multiscale approach is employed to investigate Se migration and local structural changes in copper (Cu)-doped CdSeTe solar cells subjected to accelerated stress. X-ray fluorescence (XRF) microscopy shows unexpected levels of Se diffusion after 500 h under heat (75°C) and light (0.8 suns, 80 mW/cm 2 ), suggesting the coexistence of fast and slow diffusion channels even at low temperatures, with unexpectedly low activation energies (<0.85 eV). X-ray Absorption Near Edge Structure (XANES) analysis indicates a preferential migration of Se atoms to anionic lattice sites and a reduction in Se-Cl co-passivation at Te-terminated dislocation cores. Furthermore, these findings point to a reconfiguration of Se local environments and highlight the potential role of extended structural defects in enabling Se transport at low temperatures. Additionally, XANES results suggest that the presence of metallic Cu across the absorber layer may contribute to back-contact degradation and reduced hole density in both fresh and aged devices.

14 SOLAR ENERGY↗
DOE OSTI2024

Measurement of Neutron Multiplicity in Charged Current Neutrino Interactions on Oxygen

The Accelerator Neutrino Neutron Interaction Experiment (ANNIE) is a 26-ton gadolinium-doped water Cherenkov detector located 100~meters downstream in the Booster Neutrino Beam (BNB) at the Fermi National Accelerator Laboratory (Fermilab). Its primary goals are to (1) measure the neutron yield from $\nu_\mu$ interactions as a function of momentum transfer $Q^2$ so that neutrino-nucleus interaction models can be better constrained, and (2) demonstrate the power of novel, fast-timing detectors with the first deployment of Large Area Picosecond PhotoDetectors (LAPPDs). Current knowledge of neutrino-nucleus interactions fall short in modeling the topologies of such interactions, leading to inaccurate reconstruction of event kinematics such as particle energy, direction, and vertex. As a consequence, the accuracy of cross section measurements is impacted, which is necessary for precise physics measurements. Neutrons are an indication of inelasticity and affect the determination of the energy of the parent neutrino. Quantifying the neutron yield is a step towards reducing the associated uncertainties, and thus improving our understanding of these complex interactions and benefiting the next generation of long-baseline neutrino experiments. ANNIE will make use of LAPPDs to measure neutron multiplicity of CC-0$\pi$ $\nu_\mu$ interactions on oxygen, making it the first experiment to deploy an array of these photodetectors. Because the LAPPD is a novel photodetection technology, much customization is required to integrate it into existing electronics. The first half of this thesis covers the significant progress made towards the first deployment of the LAPPD system. From its test stand at Fermilab, the LAPPD system was systematically tested and put together until deployment readiness was achieved. I present my contributions to the design, fabrication, and testing of the waterproof housing and cables, and the commissioning of the LVHV board that powers the LAPPD and its readout electronics. These efforts brought the LAPPD system significantly closer to deployment, and eventually first data. The second half of this thesis presents the vertex and energy reconstruction algorithms developed to analysis the beam data with PMT-only information. While much progress has been made towards the deployment of LAPPDs, with several in the detector tank, efforts to integrate the LAPPD datastream are in progress. Thus, I developed a ring edge detection technique using PMT data to fit the muon vertex and determine its energy. The analysis in this thesis finds average neutron yields of $\Bar{n}_{data} = 0.452 \pm 0.039 (\text{stat}) \pm 0.27 (\text{sys})$ for a selection of muon neutrino candidates in the fiducial volume of ANNIE and corrected with an averaged neutron detection efficiency. An equivalent analysis for simulated beam data results in an average neutron yield of $\Bar{n}_{MC} = 0.582 \pm 0.018 (\text{stat}) \pm 0.25 (\text{sys})$. Future work includes application of efficiency corrections at a positional level, quantification of all systematic uncertainties, and neutron multiplicity measurements with other event topologies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space

The high activity and selectivity of Fe-based heterogeneous catalysts toward a variety of reactions that require the breaking of strong bonds are offset in large part by their considerable instability with respect to oxidative deactivation. While it has been shown that the stability of Fe catalysts is considerably enhanced by alloying them with precious metals (even at the single-atom limit), rational design criteria for choosing such secondary metals are still missing. Since oxidative deactivation occurs due to the strong binding of oxygen to Fe and reduction by adsorbed hydrogen mitigates the deactivation, we propose here to use the binding affinity of oxygen and hydrogen adatoms as the basis for rational design. As it would also be beneficial to use cheaper secondary metals, we have scanned over a large subset of 3d–5d mid-to late transition metal single atoms and computationally determined their effect on the oxygen and hydrogen adlayer binding as a function of chemical potential and adsorbate coverage. We further determine the underlying chemical origins that are responsible for these effects and connect them to experimentally tunable quantities. Our results reveal a reliable periodic trend wherein oxygen binding is weakened greatest as one moves right and down the periodic table. Hydrogen binding shows the same trend only at high (but relevant) coverages and otherwise tends to have its binding slightly increased in all systems. Trends with secondary metal coverage are also uncovered and connected to experimentally tunable parameters.

Hensley, Alyssa↗
DOE OSTI2016

Investigation of the Effects of Hydrogen Atoms Concentration on the Tungsten Sigma 5 (310) Symmetric Tilt Grain Boundary Strength

Recently, strict policies are being made by several government agencies, environmentalists, and some people against the usage of fossil fuels as the source of energy generation. Not only because its supply does not meet the booming human population all around the world but also it is not pollution-free; just to mention a few. These setbacks attached to fossil fuels make nuclear fusion energy an important means of energy generation; it is characterized with clean and easy means of energy generation compared to other methods of power production such as hydropower and solar power. The success of fusion power depends on the design of modern fusion materials and the selection of the plasma facing materials (PFMs). ITER and Demonstration Power plant (DEMO) considered Tungsten (W) as part of their PFMs. W is the most preferred plasma facing material (PFM) for the future nuclear fusion reactors such as in the proposed DEMO and ITER- which is at the moment the largest Tokamak nuclear fusion reactor under construction in the world. Tungsten has excellent thermal properties, low-sputtering yield, and high melting point. Hydrogen (H) atoms have an affinity for tungsten grain boundary, and are trapped there permanently. In addition, it makes W prone to failure. In a fusion environment, W is exposed to extremely high fluences of H isotopes and irradiation. The low-energy H isotopes will be retained in the tungsten material leading to the formation of blisters in W and cause degradation of the mechanical and thermal properties of W. For safety reason, the effect of hydrogen atoms concentration at the tungsten S5 (310) grain boundary (GB) needs to be investigated and it will aid in better designing of fusion wall materials. Σ5 (310) is considered in this work because it is one of the most important and dominant GBs in the atomic distribution of materials. GBs affect the strength of W as well. The GBs with superior properties can be increased in the atomic distribution of W relative to others in order to achieve high overall material properties. GBs play a role in determining the properties of materials such as the thermal and electrical conductivity of a material. The crystallography description of the Σ5 (310) grain boundary comprises of Σ, tilt type- symmetric, crystallographic direction [001] and the GB plane. The Σ is related to the coincidence site lattice (CSL) model, which denotes that in a certain orientation between two grains, there are numbers of points where the atoms coincide. For the case of Σ5 (310), the misorientation between the two crystals is 36.9 degree along [001] direction and the GB plane is (310). GB properties differ as result of different sigma values and Σ is the reciprocal of CSL. Thus, Σ5 GB has 1/5 of the atoms in coincident sites. For the case of a tilt boundary, the lattice vector is embedded in the GB plane. Also for a tilt-symmetric GB, the grains directions are mirrored against the GB plane. The classic molecular dynamics method (MD) is an accurate numerical approach that adopts Newton's equation of motion to get atoms trajectories.Studies have been carried out on atomistic simulation of tungsten.The effect of H on GB migration in W was studied by using molecular dynamics simulation and it was discovered that H prevents the GB migration at different H concentrations and temperatures. Others investigated the migration, dissolution and trapping of H in W using MD and first principles method. Atomistic simulations have been used to predict the GB energy in Fe and Mo using embedded atom method (EAM) and it was concluded that the GB energies in the metals are affected more by the orientation of the GB plane than by the misorientation of the lattice. Study was done on symmetric and asymmetric tilt grain boundaries in Cu and Al using MD method and the GB structures and energies were established; EAM was adopted as well. The formation of hydrogen blisters and cracking processes for various tungsten materials were investigated and it was observed that, dopants increase the number of blisters and exfoliations for both stress relieved and recrystallized W. Investigation was carried out on the surface morphology changes in W caused by plasmas heat and particle loadings and their effects on material degradation in ITER. In addition, the study of interactions between low energetic hydrogen and tungsten surface was carried out using molecular dynamics simulations with analytical bond order potential (ABOP) and the results addressed irradiation damage in tungsten. Mechanism of blister formation on W surface was studied using experimental approach and it was observed that the amount of blisters formed depends on the beam fluence. This work investigates the effect of hydrogen atom concentrations at the W Σ5 (310) tilt-symmetric GB on the grain boundary energy and the GB pulling force. (authors)

36 MATERIALS SCIENCE↗