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At least 163 records · Page 9

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DOE OSTI2025

I-V curve analysis of single-nanoparticle Al-doped SrTiO 3

Strontium Titanate (SrTiO 3 or STO) is an oxide-semiconductor material which shows promise for photocatalytic water splitting, but remains poorly understood. To better understand its carrier dynamics, STO nanoparticles deposited onto an Au substrate were placed inside of a Scanning Electron Microscope (SEM) and then contacted with an Au probe. Current-voltage (I-V) measurements were taken with and without electron beam illumination. Fitting to the curves, we estimate the doping density ($N_D \approx 10^{22.1 \pm 1.2}$ cm$^{-3}$) and built-in potential ($\phi_{bi} \approx 0.84 \pm 0.45$ eV). We then used these I-V measurements to estimate the diffusion time ($\tau$) of our samples and observed an exponential dependence of $\tau$ on sample size in the range of 350-550 nm.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine Learning Thermodynamics And Kinetics of Defects For Accelerated Materials Discovery

Atomistic defects play a pivotal role in functional and structural materials’ performance across a myriad of technology applications. Quantitative prediction of the thermodynamics and kinetics of defect formation and migration, respectively, typically requires accurate but expensive first-principles approaches, such as density functional theory (DFT). Their computational expense limits the throughput needed to perform high-throughput materials discovery/screening exercises or to perform materials modeling tasks relying on extensive sampling techniques. Therefore, in this Sandia National Laboratories Laboratory Directed Research and Development (LDRD) project (Project #229366), we developed a variety of machine learning techniques, trained on density functional theory calculations, to accelerate the discovery and modeling of materials in which vacancy and interstitial defects primarily dictate material performance. These include applications such as metal oxides for water-splitting or mixed ionic-electronic conduction, metal hydrides for hydrogen storage, and transition metal dichalcogenides for electronics, and the approaches developed herein can further be applied to many other domains that similarly depend on materials’ thermodynamic and kinetic defect properties for their desired functionality.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Engineered Colloidal Hetero-nanocrystals for Photocatalytic Hydrogen Production

This research is focused on the development of novel semiconductor hetero-structured nanocrystals which can convert solar energy into hydrogen using photocatalytic water splitting reactions. The newly developed nanomaterials could produce cost-effective chemical fuel by employing less-energy intensive technology.

08 HYDROGEN↗

DOE OSTI2024

Biohydrogen: prospects for industrial utilization and energy resiliency in rural communities

Biohydrogen (bioH 2 ) production in rural regions of the United States leveraged from existing biomass waste streams serves two extant needs: rural energy resiliency and decarbonization of heavy industry, including the production of ammonia and other H 2 -dependent nitrogenous products. We consider bioH 2 production using two different strategies: (1) dark fermentation (DF) and (2) anaerobic digestion followed by steam methane reforming of the biogas (AD-SMR). Production of bioH 2 from biomass waste streams is a potentially ‘greener’ pathway in comparison to natural gas-steam methane reforming (NG-SMR), especially as fugitive emissions from these wastes are avoided. It also provides a decarbonizing potential not found in water-splitting technologies. Based on literature on DF and AD of crop residues, woody biomass residues from forestry wastes, and wastewaters containing fats, oils, and grease (FOG), we outline scenarios for bioH 2 production and displacement of fossil fuel derived methane. Finally, we compare the costs and carbon intensity (CI) of bioH 2 production with those of other H 2 production pathways.

08 HYDROGEN↗

DOE OSTI2024

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry↗

DOE OSTI2024

Unraveling Electronic and Vibrational Coherences Following a Charge Transfer Process in a Photosystem II Reaction Center

A reaction center is a unique biological system that performs the initial charge separation within a Photosystem II (PSII) multiunit enzyme, which eventually drives the catalytic water-splitting in plants and algae. The possible role of quantum coherences coinciding with the energy and charge transfer processes in PSII reaction center is one of the active areas of research. Here, we study these quantum coherences by using a numerically exact method on an excitonic dimer model, including linear vibronic coupling and employing optimal parameters from experimental two-dimensional coherent spectroscopic measurements. This enables us to precisely capture the excitonic interaction between pigments and the dissipation of the energy from electronic and charge-transfer (CT) states to the protein environment. We employ the time nonlocal (TNL) quantum master equation to calculate the population dynamics, which yields numerically reliable results. The calculated results show that, due to the strong dissipation, the lifetime of electronic coherence is too short to have direct participation in the charge transfer processes. However, there are long-lived vibrational coherences present in the system at frequencies close to the excitionic energy gap. These are strongly coupled with the electronic coherences, which makes the detection of the electronic coherences with conventional techniques very challenging. Additionally, we unravel the strong excitonic interaction of radical pair (PD1 and PD2) in the reaction center, which results in a long-lived electronic coherence of >100 fs, even at room temperature. Our work provide important physical insight to the charge separation process in PSII reaction center, which may be helpful for better understanding of photophysical processes in other natural and artificial light-harvesting systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Integration of Concentrating Solar Power with High Temperature Electrolysis for Hydrogen Production: Preprint

Hydrogen (H2) has been identified as a leading sustainable contender to replace fossil fuels in transportation and electricity generation. H2 production can be achieved by concentrating solar thermal power (CSP) systems collecting thermal energy from the sun to various chemical processes for fuel production. Fuel production via solar thermal chemical processes integrated with CSP uses the full spectrum of sunlight compared with photovoltaic power conversion and stores solar energy directly and efficiently [1]. The solar fuel production can be realized by thermochemical processes (e.g., water splitting for H2 production, carbon dioxide reduction, or methane reforming) or thermal electrochemical methods (e.g., integration with solid oxide electrolysis cell). Technology development for CSP-integrated solar fuel production requires broad technological bases from solar energy collection to chemical energy conversion. H2 generated from renewable sources can be an energy carrier for a carbon-free economy. Integrating CSP with high temperature electrolysis (HTE) using solid oxide electrolysis cells (SOEC) provides a renewable path for H2 generation. The CSP-HTE integration approach provides the benefit of thermal energy storage (TES) for continuous operation, improved capacity, and SOEC life. H2 gas has low energy density for transportation, pipeline networks are expensive, and H2 liquefaction is energy intensive. However, an alternative method for H2 distribution is to use carbon dioxide (CO2) capture and liquid hydrocarbon synthesis to convert solar energy into liquid fuels that are compatible with the existing fossil fuel infrastructure.

concentrating solar thermal power↗

NASA NTRS1974

The generation of hydrogen by the thermal decomposition of water

Development of an approach to the evaluation of the thermal efficiency of the process of water splitting to produce hydrogen. A way of viewing thermochemical processes - both overall and step-by-step is suggested, and some recent work on a process evaluation technique is described which provides internal checks on the thermodynamic data and calculates, in addition to the efficiency, many important process parameters.

Funk, J. E.↗

NASA NTRS1975

An analysis of hydrogen production via closed-cycle schemes

A thermodynamic analysis and state-of-the-art review of three basic schemes for production of hydrogen from water: electrolysis, thermal water-splitting, and multi-step thermochemical closed cycles is presented. Criteria for work-saving thermochemical closed-cycle processes are established, and several schemes are reviewed in light of such criteria. An economic analysis is also presented in the context of energy costs.

Chao, R. E.↗

NASA NTRS1975

Hydrogen energy systems technology study

The paper discusses the objectives of a hydrogen energy systems technology study directed toward determining future demand for hydrogen based on current trends and anticipated new uses and identifying the critical research and technology advancements required to meet this need with allowance for raw material limitations, economics, and environmental effects. Attention is focused on historic production and use of hydrogen, scenarios used as a basis for projections, projections of energy sources and uses, supply options, and technology requirements and needs. The study found more than a billion dollar annual usage of hydrogen, dominated by chemical-industry needs, supplied mostly from natural gas and petroleum feedstocks. Evaluation of the progress in developing nuclear fusion and solar energy sources relative to hydrogen production will be necessary to direct the pace and character of research and technology work in the advanced water-splitting areas.

Kelley, J. H.↗

NASA NTRS1976

Stage efficiency in the analysis of thermochemical water decomposition processes

The procedure for analyzing thermochemical water-splitting processes using the figure of merit is expanded to include individual stage efficiencies and loss coefficients. The use of these quantities to establish the thermodynamic insufficiencies of each stage is shown. A number of processes are used to illustrate these concepts and procedures and to demonstrate the facility with which process steps contributing most to the cycle efficiency are found. The procedure allows attention to be directed to those steps of the process where the greatest increase in total cycle efficiency can be obtained.

Conger, W. L.↗

NASA NTRS1979

Hydrogen as the solar energy translator

Many concepts are being investigated to convert sunlight to workable energy forms with emphasis on electricity and thermal energy. The electrical alternatives include direct conversion of photons to electricity via photovoltaic solar cells and solar/thermal production of electricity via heat-energy cycles. Solar cells, when commercialized, are expected to have efficiencies of about 12 to 14 percent. The cells would be active about eight hours per day. However, solar-operated water-splitting process research, initiated through JPL, shows promise for direct production of hydrogen from sunlight with efficiencies of up to 35 to 40 percent. The hydrogen, a valuable commodity in itself, can also serve as a storable energy form, easily and efficiently converted to electricity by fuel cells and other advanced-technology devices on a 24-hour basis or on demand with an overall efficiency of 25 to 30 percent. Thus, hydrogen serves as the fundamental translator of energy from its solar form to electrical form more effectively, and possibly more efficiently, than direct conversion. Hydrogen also can produce other chemical energy forms using solar energy.

Kelley, J. H.↗

NASA NTRS1979

Light-dependent hydrogen production by C. reinhardi

The activity of hydrogenase in nonsynchronous, photoheterotrophically grown cells of C. reinhardi is a function of culture age. Rapidly growing cultures (exponential phase) exhibit lower hydrogenase activity than early stationary phase cultures. During prolonged dark anaerobic incubation the hydrogenase activity attains a maximal value in two to five hours. The activity declines rapidly after three to four hours of anaerobic incubation unless the pH of the suspending medium is maintained above 6.0. In C. reinhardi the source of electrons for hydrogen photoproduction appears to be derived mainly from water oxidation. However, when the water-splitting complex of photosystem II is impaired by a mutational block, the organism can utilize intracellular organic reductants as substrate for H2 production in a light-dependent reaction involving both PSII and PSI. When photosynthetic electron transport is uncoupled from phosphorylation, a rate of 174 micromoles of hydrogen evolved per mg cells per hour is observed. This rate of hydrogen photoproduction corresponds to 76% of the reductant generating capacity of PSII under steady-state photosynthesis.

Lien, S.↗

NASA NTRS1982

Thermochemical generation of hydrogen

The direct fluid contact heat exchange with H2SO4 at about 330 C prior to high temperature decomposition at about 830 C in the oxygen release step of several thermochemical cycles for splitting water into hydrogen and oxygen provides higher heat transfer rates, savings in energy and permits use of cast vessels rather than expensive forged alloy indirect heat exchangers. Among several candidate perfluorocarbon liquids tested, only perfluoropropylene oxide polymers having a degree of polymerization from about 10 to 60 were chemically stable, had low miscibility and vapor pressure when tested with sulfuric acid at temperatures from 300 C to 400 C.

Lawson, D. D.↗

NASA NTRS1982

Hydrogen uses and demands through the year 2025

The magnitude and markets for applications of hydrogen produced by water-splitting through thermal or electrolytic means are projected up to the year 2025. Uses are divided into energy and nonenergy categories, with U.S. synfuels programs accounting for 65% of the increased demand for hydrogen. Applications for transportation fuel, as a natural gas supplement, in fuel cells, in refinery and synfuels industries, for synthesizing chemicals, and for manufacturing semiconductors are summarized. Electrolytic processes are noted to be more suitable for smaller scale production, where use is on-site or local. An annual growth of 8.4-9.2% is foreseen in the energy sector and 3-3.6% in the nonenergy sector, with a total contribution to the primary energy uses of 12-13% by the year 2025. Hydrogen's negligible environmental impact and the ability to interface hydrogen systems with existing equipment are seen as factors encouraging hydrogen-use growth.

Kelley, J. H.↗

NASA NTRS1985

Novel extraterrestrial processing for space propulsion

In the present quantitative consideration of space processing concepts for chemicals, theoretical parametric calculations are supplemented by a bench scale experiment. Attention is given to the case of water splitting to generate hydrogen and oxygen for a simple rocket motor that can be used in periodic thrusting. This concept of in situ propellant production is treated in detail and compared with more recent energy and materials technologies.

Ramohalli, K.↗

NASA NTRS1987

Some aspects of space propulsion with extraterrestrial resources

Extraterrestrial resources for space processing of chemicals, in general, and propellants, in particular, are explored quantitatively. It is seen that, for several candidate space mission scenarios, space processing of both space resources and earth-carried resources can make decisive differences in the mission success for a given payload. To fix ideas and demonstrate trends, the specific case of water splitting to extract oxygen, discard (or use without storage) the resulting hydrogen, and burn earth-carried noncryogenic liquid fuel(s) in a simple rocket motor, designed for periodic thrusting, is treated in some detail. Experimental hardware is assembled and demonstrated to perform adequately, besides showing compactness of the space-packaged 'capsule' module that is self-contained. Building upon previous studies, the concept of in situ propellant production (ISPP) is reexamined in light of more recent energy and materials technologies. Missions to comets and Mars Sample Return are mentioned as candidate scenarios. The mission duration, reliability-repairability of hardware, resource availability in low earth orbit (LEO), and the thrust requirements are considered in turn. It is seen that space storage of hydrogen for extended durations (5-10 years) involves problems that require detailed studies, besides involving many presently unanswered issues. A study of the energy option in LEO and in deep space is developed in simple terms. The different solar, radioisotope, and nuclear power sources are mentioned. Storage and handling of raw and processed chemicals are considered.

Ramohalli, Kumar↗

NASA NTRS1990

A figure-of-merit approach to extraterrestrial resource utilization

A concept is developed for interrelated optimizations in space missions that utilize extraterrestrial resources. It is shown that isolated (component) optimizations may not result in the best mission. It is shown that substantial benefits can be had through less than the best propellants, propellant combinations, propulsion hardware, and actually, some waste in the traditional sense. One ready example is the possibility of discarding hydrogen produced extraterrestrially by water splitting and using only the oxygen to burn storable fuels. The gains in refrigeration and leak-proof equipment mass (elimination) outweigh the loss in specific impulse. After a brief discussion of this concept, the synthesis of the four major components of any future space mission is developed. The four components are: orbital mechanics of the transportation; performance of the rocket motor; support systems that include power; thermal and process controls, and instruments; and in situ resource utilization plant equipment. This paper's main aim is to develop the concept of a figure-of-merit for the mission. The Mars Sample Return Mission is used to illustrate the new concept. At this time, a popular spreadsheet is used to quantitatively indicate the interdependent nature of the mission optimization. Future prospects are outlined that promise great economy through extraterrestrial resource utilization and a technique for quickly evaluating the same.

Ramohalli, K.↗