Thermodynamic properties and mollier chart for hydrogen from 300° K to 20,000° K
Thermodynamic properties and mollier diagram for hydrogen at high temperatures
THERMODYNAMIC PROPERTY↗
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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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High temperature superconductivity in the candidate phases of solid hydrogen
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen is expected to become metallic with a high superconducting transition temperature. The metallization may occur via band gap closure in the molecular solid or via a transition to the atomic solid. Recently, a few experimental studies pushed the achievable pressures into the 400–500 GPa range. There are strong indications that at some pressure in this range metallization via either of these mechanisms occurs, although there are disagreements between experimental reports. Furthermore, there are multiple good candidate crystal phases that have emerged from recent computational and experimental studies which may be realized in upcoming experiments. Therefore, it is crucial to determine the superconducting properties of these candidate phases. In a recent study, we reported the superconducting properties of the C2/c-24 phase, which we believe to be a strong candidate for metallization via band gap closure. Here, we report the superconducting properties of the Cmca-12, Cmca-4 and I4 1 /amd-2 phases including the anharmonic effects using a Wannier function-based dense k-point and q-point sampling. Here we find that the Cmca-12 phase has a superconducting transition temperature that rises from 86 K at 400 GPa to 212 K at 500 GPa, whereas the Cmca-4 and I4 1 /amd-2 phases show a less pressure-dependent behavior with their T c in the 74–94 K and 307–343 K ranges, respectively. These properties can be used to distinguish between crystal phases in future experiments. Understanding superconductivity in pure hydrogen is also important in the study of high-T c hydrides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Intermediate Temperature Solid Oxide Cell with a Barrier Layer Free Oxygen Electrode and Phase Inversion Derived Hydrogen Electrode
High-temperature solid oxide cells (SOCs) have fundamental advantages in efficiency and product rate over their low-temperature counterparts. However, the commercial development of SOCs is hindered by cost and reliability. To solve the issues, lowering the operating temperature of SOCs is deemed the best solution. Here we report on our effort toward intermediate temperature (IT) SOCs by developing a barrier layer free high-performance oxygen electrode and open structured hydrogen electrode. The results show that the new oxygen electrode provides reasonably good oxygen electrocatalytic activity at IT range for oxygen reduction and evolution reactions and the open structured hydrogen electrode provides low gas diffusion path for H 2 /H 2 O. However, at high electrolysis current density such as 1 A cm −2 and 650 °C, the present oxygen electrode delaminates after 200 h. The phase-inversion derived open structured hydrogen electrode helps gas diffusion but, in the meantime, reduces reactive sites. A proper balance of porosity and number of reactive sites is still needed for future hydrogen electrode development.
25 ENERGY STORAGE↗
Calculation of transport properties of ionizing atomic hydrogen
Viscosity, thermal and electrical conductivity, an binary, multicomponent, and thermal diffusion coefficients for ionizing atomic hydrogen at very high temperatures
TRANSPORT PROPERTY↗
Regional Hybrid Energy Systems Technoeconomic Analysis
The National Renewable Energy Laboratory (NREL) has been working with the Idaho National Laboratory (INL) and Argonne National Laboratory (ANL) to analyze the potential that hybridizing Xcel Energy's two nuclear power plants in Minnesota might have. The hybrid nuclear power plants would maximize sales of electricity when its price is high and reduce electricity sales to maximize hydrogen production when the price of electricity is low. This presentation summarizes the project's approach and status and communicates future direction.
ENERGY PLANNING, POLICY, AND ECONOMY,HYDROGEN↗
CARS temperature measurements in the fuel preburner of the Space Shuttle main engine: A feasibility study
This report discusses the feasibility of making temperature profile measurements in the fuel preburner of the main engine of the space shuttle (SSME) using coherent anti-Stokes Raman spectroscopy (CARS). The principal thrust of the work is to identify problems associated with making CARS measurements in high temperature gas phase hydrogen at very high pressures (approx 400 atmospheres). To this end a theoretical study was made of the characteristics of the CAR spectra of H2 as a function of temperature and pressure and the accuracy with which temperatures can be extracted from this spectra. In addition the experimental problems associated with carrying out these measurements on a SSME at NSTL were identified. A conceptual design of a CARS system suitable for this work is included. Many of the results of the calculations made in this report are plotted as a function of temperature. In the course of presenting these results, it was necessary to decide whether the number of density or the pressure should be treated as a fixed parameter.
Beiting, E. J.↗
Characterizing Olefin Selectivity and Stability of Silver Salts in Ionic Liquids Using Inverse Gas Chromatography
Separation systems utilizing silver(I) ion-olefin complexation have limitations since silver(I) ions can be poisoned or reduced to metallic silver. Ionic liquids (ILs) are used as solvents for silver(I) ions to facilitate separations since their physico-chemical properties can be easily tuned. To develop separation systems with sustainable olefin selectivity, factors that affect silver(I) ion stability need to be understood. In this study, a total of 13 silver salt/IL mixtures were examined by inverse gas chromatography to identify the effects of silver salt anion and IL cation/anion combination on silver(I) ion stability. The effects of temperature and three different exposure gases on silver(I) ion stability were systematically studied. Exposing silver salt/IL mixtures to hydrogen at high temperatures had a greater effect on decreasing silver(I) ion-olefin complexation. Silver(I) ions from the silver bis[(trifluoromethyl)sulfonyl]imide ([NTf 2 – ]) salt were more stable in [NTf 2 – ]-containing ILs than in [BF 4 – ]-containing ILs. Optimum mixtures exhibited high olefin selectivity and were stable beyond 90 h when exposed to hydrogen gas.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Microwave-Assisted Hydrogen Generation from Hydrocarbon-Bearing Reservoir Rocks: Stage-Dependent Thermal Runaway and In-Situ Carbonate Engineering
Microwave-assisted hydrogen generation from hydrocarbon-bearing reservoir rocks is strongly influenced by mineralogy, methane activation, carbonate reactions, and thermal runaway behavior. This study investigates a new approach in which carbonate phases are generated in-situ through the reaction of internally produced CO2 with Ca(OH)2 under microwave heating conditions. The objective is to evaluate how rock mineralogy, methane injection, and Ca(OH)2 addition influence hydrogen generation, carbon redistribution, and stage-dependent reaction pathways during microwave exposure. Microwave heating experiments were conducted using Permian Basin reservoir rocks under three experimental conditions: rock-only experiments under Ar atmosphere, CH4–Ar experiments without additive, and CH4–Ar experiments containing 5 wt% Ca(OH)2. Methane-assisted experiments were performed under continuous injection of 30 standard cubic centimeters per minute (sccm) CH4 and 30 sccm Ar. Based on thermal runaway behavior, each experiment was divided into three operational stages: Before Thermal Runaway (BR), After Thermal Runaway–Decrease in Microwave Power (ARD), and After Thermal Runaway– Increase in Microwave Power (ARI). Temperature and gas composition were continuously monitored throughout the experiments. The rock-only experiments demonstrated that hydrogen generation can occur intrinsically from hydrocarbon-bearing rocks under microwave heating, even without externally injected methane. However, hydrogen production did not correlate solely with kerogen content, indicating that mineralogy strongly influences hydrogen-generation pathways. Correlation analyses suggested that kerogen decomposition initially generated CH4, CO, and CO2, followed by secondary hydrocarbon reactions associated with H2 and C2 hydrocarbon formation. Methane-assisted experiments substantially increased hydrogen production; however, identical methane injection rates produced significantly different hydrogen yields among the rock samples, confirming that mineralogical composition controls methaneconversion behavior under microwave heating conditions. The addition of Ca(OH)2 significantly altered carbon evolution behavior in a stage-dependent manner. During the BR stage, Ca(OH)2 reduced gas-phase CO2 production, particularly in carbonate-rich rocks, indicating favorable conditions for in-situ carbonation and carbonate deposition prior to extensive thermal decomposition. The suppression of CO2 during BR became more pronounced with increasing carbonate content of the rock system. After thermal runaway, carbonate-containing systems exhibited enhanced hydrogen generation behavior, suggesting that carbonatederived mineral transformations and carbonate-mediated reactions contribute to high-temperature hydrogen-generation pathways. In carbonate-poor rocks, Ca(OH)2 addition enabled simultaneous URTeC 4493775 2 enhancement of hydrogen production and partial suppression of CO2 release during the post-runaway stages. Overall, the results demonstrate that microwave-assisted hydrogen generation is governed by dynamically evolving interactions among kerogen decomposition, methane activation, mineral transformations, carbonate formation/decomposition, and thermal runaway behavior. This work introduces in-situ carbonate engineering with Ca(OH)2 as a strategy for coupling hydrogen generation with partial insitu carbon management under microwave heating conditions.
03 NATURAL GAS↗
The influence of LiH and TiH 2 on hydrogen storage in MgB 2 II. XPS study of surface and near-surface phenomena
We report that Mg(BH 4 ) 2 is a promising solid-state hydrogen storage material, releasing 14.9 wt% hydrogen upon conversion to MgB 2 . The rehydrogenation of MgB 2 is particularly challenging, requiring prolonged exposure to high pressures of hydrogen at high temperature. Here we report an XPS study probing the influence of LiH and TiH 2 on the hydrogen storage properties of MgB 2 in the surface and near-surface regions, as a complementary investigation to a preceding study of the bulk properties. Surface and near-surface properties are important considerations for nanoscale and bulk hydrogen storage materials. If there are reactions occurring at the surface that modify the chemical composition in the near-surface region, species diffusion can alter the chemical composition even deep into the bulk of the material. For LiH/MgB 2 , metastable LiH–B and LiH–Mg species are produced that are more reactive than Bulk MgB 2 . With prolonged glovebox storage, the LiH/MgB 2 material shows increased reactivity towards O and C and enriched levels of Li and B in the near-surface region. In addition, Li induces the growth of Li 2 CO 3 in the surface and near surface regions. Exposing LiH/MgB 2 to hydrogen at 700 bar and 280 °C for 24 h produces borohydride at a temperature 100 °C below the threshold for bulk MgB 2 hydrogenation. In a specifically surface process with macroscopic implications, the hydrogenation conditions also cause Li 2 CO 3 to react with boron hydroxide in the sample to form a Li-deficient glassy lithium borate melt at the interfaces of the particles, bonding them together. Subsequent heating to 380 °C dehydrogenates the borohydride and eliminates the Li-deficient glassy lithium borate. The LiH/MgB 2 material is not reversible because desorption does not lead back to LiH/MgB 2 , but rather to elemental B and Mg metal in the near-surface region. In contrast to LiH, TiH 2 does not react with MgB 2 , despite the favorable thermodynamics for destabilization via TiB 2 formation. Furthermore, high pressure hydrogenation yields only unreacted TiH 2 and MgB 2 in the surface and near-surface regions. Thus, added TiH 2 provides no benefit to MgB 2 hydrogenation, in agreement with the findings of the preceding bulk study.
08 HYDROGEN↗
Nonlinear model predictive control for mode‐switching operation of reversible solid oxide cell systems
Abstract Solid oxide cells (SOCs) are a promising dual‐mode technology for the production of hydrogen through high‐temperature water electrolysis, and the generation of power through a fuel cell reaction that consumes hydrogen. Switching between these two modes as the price of electricity fluctuates requires reversible SOC operation and accurate tracking of hydrogen and power production set points. Moreover, a well‐functioning control system is important to avoid cell degradation during mode‐switching operation. In this article, we apply nonlinear model predictive control (NMPC) to an SOC module and supporting equipment and compare NMPC performance to classical proportional‐integral (PI) control strategies, while switching between the modes of hydrogen and power production. While both control methods provide similar performance across various metrics during mode switching, NMPC demonstrates a significant advantage in reducing cell thermal gradients and curvatures (mixed spatial‐temporal partial derivatives), thereby helping to mitigate long‐term degradation.
08 HYDROGEN↗
Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure
Recent advances in the synthesis of MFI zeolite nanosheets have led to highly selective membranes that are promising candidates for small-scale ammonia separation from ammonia/nitrogen/hydrogen mixtures in distributed green ammonia production plants. Using force-field-based molecular simulations, we evaluate the performance of bulk all-silica MFI zeolite and a 3 nm thick all-silica MFI nanosheet for ammonia/nitrogen/hydrogen separations at moderate temperature and pressure conditions (T = 373 K, p = 5 bar) as well as conditions relevant for a membrane-based reactor–separator process (T = 523 or 623 K, p = 80 bar). Isobaric–isothermal Gibbs ensemble Monte Carlo (GEMC) simulations were carried out to understand the selective adsorption behavior for these mixtures. Molecular dynamics simulations in the canonical ensemble were performed to examine the transport behavior of ammonia in a mixture with nitrogen or hydrogen at loadings obtained from the GEMC simulations. Our results show that both bulk MFI and the nanosheet with explicit surface silanols are highly selective toward ammonia adsorption, but the adsorption selectivity decreases by factors of 4 and 10 for ammonia/nitrogen and ammonia/hydrogen mixtures as the temperature is increased from 373 to 623 K. Conversely, the diffusion selectivities toward ammonia are more favorable at process-relevant temperatures and for the MFI nanosheet. Here, at T = 523 K and p = 80 bar, our simulations predict overall separation factors of 3.8 ± 0.2 and 4.5 ± 0.3 for ammonia/nitrogen and ammonia/hydrogen mixtures, respectively, in the bulk MFI zeolite, and separation factors of 8.6 ± 0.4 and 12.5 ± 0.8, respectively, for the MFI nanosheet.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Hydrogen/Air Fuel Nozzle Emissions Experiments
The use of hydrogen combustion for aircraft gas turbine engines provides significant opportunities to reduce harmful exhaust emissions. Hydrogen has many advantages (no CO2 production, high reaction rates, high heating value, and future availability), along with some disadvantages (high current cost of production and storage, high volume per BTU, and an unknown safety profile when in wide use). One of the primary reasons for switching to hydrogen is the elimination of CO2 emissions. Also, with hydrogen, design challenges such as fuel coking in the fuel nozzle and particulate emissions are no longer an issue. However, because it takes place at high temperatures, hydrogen-air combustion can still produce significant levels of NOx emissions. Much of the current research into conventional hydrocarbon-fueled aircraft gas turbine combustors is focused on NOx reduction methods. The Zero CO2 Emission Technology (ZCET) hydrogen combustion project will focus on meeting the Office of Aerospace Technology goal 2 within pillar one for Global Civil Aviation reducing the emissions of future aircraft by a factor of 3 within 10 years and by a factor of 5 within 25 years. Recent advances in hydrocarbon-based gas turbine combustion components have expanded the horizons for fuel nozzle development. Both new fluid designs and manufacturing technologies have led to the development of fuel nozzles that significantly reduce aircraft emissions. The goal of the ZCET program is to mesh the current technology of Lean Direct Injection and rocket injectors to provide quick mixing, low emissions, and high-performance fuel nozzle designs. An experimental program is planned to investigate the fuel nozzle concepts in a flametube test rig. Currently, a hydrogen system is being installed in cell 23 at NASA Glenn Research Center's Research Combustion Laboratory. Testing will be conducted on a variety of fuel nozzle concepts up to combustion pressures of 350 psia and inlet air temperatures of 1200 F. Computational fluid dynamics calculations, with the Glenn developed National Combustor Code, are being performed to optimize the fuel nozzle designs.
Smith, Timothy D.↗
Rates of hydrogen-graphite reaction between 1550 deg and 2260 deg c
Reaction of graphite and hydrogen in temperature range 1550 to 2260 deg C
HYDROGEN↗
Modular SOEC System for Efficient H 2 Production at High Current Density
The overall objective of the project was to demonstrate the potential of Solid Oxide Electrolysis Cell (SOEC) systems to produce hydrogen at a cost of $\$$2.00/kg H 2 or less (excluding delivery, compression, storage, and dispensing). An additional objective of the project was to enhance Solid Oxide Electrolysis Cell (SOEC) stack endurance and impart subsystem robustness for operation on load profiles compatible with intermittent renewable energy sources. The project was designed to achieve the overall objectives through a multi-disciplinary approach that included SOEC stack and materials development, systems development and optimization, techno-economic analyses, and ultimately the demonstration of a > 4 kg H 2 /day SOEC system. The scope of work included research and development efforts to develop an advanced, high temperature, water splitting (HTWS) system with superior performance and durability relative to the current state-of-the-art. In support of the aforementioned goals, the project activities included: 1) Develop and test cell materials with improved endurance at high current densities; 2) Design and fabricate a >4 kg H 2 /day SOEC stack optimized for high efficiency operation in the range of 1 - 2 A/cm 2 ; 3) Perform stack testing under simulated system conditions; 4) Perform systems analysis including configuration and parametric studies, to maximize SOEC system efficiency and minimize H 2 production costs; 5) Develop the conceptual design of a >4 kg H 2 /day thermally self-sustaining SOEC demonstration system including stack module and balance of plant (BoP).
08 HYDROGEN↗
Protonic Ceramics for Energy Storage & Electricity Generation with Ammonia (Final Report)
The commercial product resulting from this R&D project will enable cost-effective synthesis of the Carbon Neutral Liquid Fuel (CNLF) ammonia, a common chemical, at a small scale for energy and industrial applications using only intermittent renewable energy, water, and air as feedstocks. These products are also capable of producing electrical energy from the CNLF in a fuel cell mode of operation. Thus, the eventual commercial product enables both single direction production of either CLNF or electricity, or alternatively functions as a fully reversible, self-contained energy storage device. The renewed interest in developing electrolysis systems is driven, in part, by the burgeoning renewable, solar, and wind industries and the need for an energy conversion and storage technology that can convert intermittent solar and wind energy into the production of hydrogen. Electrolysis systems integrated into both distributed and central renewable power plants would utilize solar and wind energy as their primary power source to produce renewably generated hydrogen for local energy storage or chemical feedstock purposes. Ammonia is an excellent surrogate for hydrogen transportation. NH3 presents an attractive alternative to hydrogen as a working fluid in reversible devices towards a sustainable green energy-oriented future. Ammonia can be easily liquefied at room temperature at about 8 bar or at -33°C at ambient pressure. In contrast, the liquefaction temperature of hydrogen is -253°C at ambient pressure. NH3 has a significantly higher volumetric energy density (12.7 MJ/L) than compressed hydrogen (4.5 MJ/L at ~70 MPa) or liquefied hydrogen (8.5 MJ/L). Additionally, ammonia is a widely used raw material for agriculture fertilizer and thus has well-established storage, transport, and handling processes (about 180 million tons of ammonia are produced annually). Techno-economic analysis suggests ammonia is the least expensive fuel among hydrogen, gasoline, natural gas, liquefied petroleum gas, and methanol.
08 HYDROGEN↗
What’s Going on with Compact Fuel Element Environmental Test (CFEET)
Recently, space nuclear propulsion has again become a concept of high interest for deep space missions. A nuclear thermal engine can offer numerous benefits including the option of a mission abort along with shorter transit times for crewed missions. The compact fuel element environment test (CFEET) facility was first introduced in 2012 as a low cost alternative to the Nuclear Thermal Rocket Element Environmental Simulator (NTREES) where materials of interest are exposed to prototypical conditions inside a nuclear thermal engine, including elevated temperatures in the presence of a hydrogen flow. CFEET has become a reliable and recognizable instrument to test the survivability of potential fuel material under hot hydrogen at high temperatures. The furnace has undergone several changes and improvements over the last years. This presentation will focus on new upgrades to improve the processing conditions, temperature measurement accuracy, and to qualify CFEET for reaching temperatures of up to 2900K.
Jamelle K.P. Williams↗
High-Temperature Proton-Conducting Ceramics Developed
High-temperature protonic conductors (HTPC) are needed for hydrogen separation, hydrogen sensors, fuel cells, and hydrogen production from fossil fuels. The HTPC materials for hydrogen separation at high temperatures are foreseen to be metal oxides with the perovskite structure A(sup 2+)B(sup 4+)C(sup 2-, sub 3) and with the trivalent cation (M(sup 3+)) substitution at the B(sup 4+)-site to introduce oxygen vacancies. The high affinity for hydrogen ions (H(sup +)) is advantageous for protonic transport, but it increases the reactivity toward water (H2O) and carbon dioxide (CO2), which can lead to premature membrane failure. In addition, there are considerable technological challenges related to the processing of HTPC materials. The high melting point and multi-cation chemistry of HTPC materials creates difficulties in in achieving high-density, single-phase membranes by solid-state sintering. The presence of secondary phases and grain-boundary interfaces are detrimental to the protonic conduction and environmental stability of polycrystalline HTPC materials.
Sayir, Ali↗
Building a Prospective LCA Framework to Analyze Emerging Technologies in a Dynamic System Context
NREL's Lifecycle Analysis Integration into Opensource Numerical models (LiAISON) framework computes temporally explicit life cycle impacts and resource uses for specific technologies (foreground) in a dynamic system context (background). LiAISON computes results for a series of environmental mid-points enabling an analysis of prospective tradeoffs of emerging technologies toward 2100. This prospective feature is of critical importance when analyzing present-day emerging technologies whose large-scale impacts during deployment phases will occur in different, future system contexts. LiAISON systematically accounts for dynamic system changes by applying an integrated background of the future energy-economy-land-climate system, generated by exogenous integrated assessment models (IAMs). Using IAM scenarios, LiAISON generates a time-series of life cycle inventory (LCI) databases, which are then used to calculate the impacts per functional unit per time step. This expands current practice of using static, future system assumptions, e.g., a specific grid-mix each year. Further, IAM scenarios are provided in a standardized format of shared-socioeconomic pathways (SSP) and representative concentration pathways (RCP) combinations. These are coherent, regularly, published, and peer-reviewed scenario combinations that establish a reproducible and standardized societal and climate mitigation futures context. They are comparable across IAMs and expand the system boundary of the traditional LCA by including dimensions such as societal and behavioral changes. We apply the framework to assess two emerging Power-to-Hydrogen processes, high temperature electrolysis using solid oxide fuel cell (HT-SOE) and polymer electrolyte membrane electrolysis (PEME). We compare the technologies to a baseline Hydrogen production process via steam methane reforming. Despite the decarbonized electricity systems' beneficial effects on the PtH2 processes' carbon intensities, we find environmental tradeoffs, which require technology improvements via learning-by-doing to be alleviated. Future work via ongoing collaborations will focus on linking the framework to other energy-economy-land-climate models and open-source life cycle inventory databases.
ENERGY PLANNING, POLICY, AND ECONOMY↗