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A Multiscale Modeling Approach to Cryocompressed Hydrogen Storage Pressure Vessels – Part II: Constitutive Modeling and Finite Element Analysis

Subjected to thermomechanical cycling, composite cryogenic hydrogen (H2) storage pressure vessels experience high stresses in the carbon fiber (CF)/epoxy overwrap which can lead to vessel failure due to a combination of degradation mechanisms such as matrix cracking, fiber/matrix debonding, delamination, and fiber rupture. The present paper is the second part of a set of two articles on this subject that addresses analysis and design of these pressure vessels. Predictive finite element (FE) modeling capabilities have been used to support a material acceptance process that aims at providing guidance to evaluate specialty resins, vessel liner options, and CF composites through thermomechanical testing. We have applied a multiscale modeling approach recently developed (B.N. Nguyen et al., International Journal of Hydrogen Energy, 2019, https://doi.org/10.1016/j.ijhydene.2019.09.200) to perform three-dimensional (3D) FE analysis and design of a cryo-compressed H2 storage pressure vessel for its operation in a large temperature range from room to cryogenic temperatures. The developed approach termed the micro-meso-macro approach determines the laminar stresses in different layers of the vessel in addition to constituent (i.e., fiber and matrix) stresses that are important to the design of the composite overwrap for its layup and material combination to reduce the risk of vessel failure.

Nguyen, Ba Nghiep↗

Fundamentals of hydrogen storage in nanoporous materials

Abstract Physisorption of hydrogen in nanoporous materials offers an efficient and competitive alternative for hydrogen storage. At low temperatures (e.g. 77 K) and moderate pressures (below 100 bar) molecular H 2 adsorbs reversibly, with very fast kinetics, at high density on the inner surfaces of materials such as zeolites, activated carbons and metal–organic frameworks (MOFs). This review, by experts of Task 40 ‘Energy Storage and Conversion based on Hydrogen’ of the Hydrogen Technology Collaboration Programme of the International Energy Agency, covers the fundamentals of H 2 adsorption in nanoporous materials and assessment of their storage performance. The discussion includes recent work on H 2 adsorption at both low temperature and high pressure, new findings on the assessment of the hydrogen storage performance of materials, the correlation of volumetric and gravimetric H 2 storage capacities, usable capacity, and optimum operating temperature. The application of neutron scattering as an ideal tool for characterising H 2 adsorption is summarised and state-of-the-art computational methods, such as machine learning, are considered for the discovery of new MOFs for H 2 storage applications, as well as the modelling of flexible porous networks for optimised H 2 delivery. The discussion focuses moreover on additional important issues, such as sustainable materials synthesis and improved reproducibility of experimental H 2 adsorption isotherm data by interlaboratory exercises and reference materials.

08 HYDROGEN↗

Porous materials for hydrogen storage

Hydrogen is a clean energy carrier and a promising candidate to realize carbon-neutral systems for a sustainable future because the combustion of hydrogen produces only water. The large-scale implementation of hydrogen, particularly in zero-emission hydrogen-powered fuel-cell automobiles, requires efficient hydrogen storage systems; however, the current on-board hydrogen storage technologies mainly rely on costly and potentially unsafe high-pressure compression strategies that reach pressures of up to 700 bar. Recently, solid-state porous materials, such as metal-organic frameworks, have emerged as sorbents that can conceivably store comparable amounts of hydrogen in a safer and more efficient manner relative to the current high-pressure storage technologies. Here this review summarizes the current progress on the development of state-of-the-art porous materials and their composites for hydrogen storage. We hope this work will inspire efforts toward creating next-generation hydrogen storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coupled diffusion-deformation-damage model for polymers used in hydrogen infrastructure

The soft materials used in the infrastructure of hydrogen storage and distribution systems are vulnerable because exposure to high-pressure hydrogen can lead to mechanical damage and property degradation. Some materials, such as polymers, can undergo mechanical failure due to a phenomenon wherein hydrogen gas diffuses through the polymer chains and occupies preexisting cavities or voids inside the polymer material. If the hydrogen gas pressure is reduced more quickly than hydrogen can diffuse back out of the polymer which is necessary for some applications, the trapped hydrogen gas instead escapes by rupturing the material, causing surface blistering or permanent damage. In this study, a continuum mechanics-based fully coupled diffusion-deformation model with damage is developed to predict the stress distribution and damage propagation while the polymer undergoes rapid decompression failure. The hyperelastic material model, along with the maximum principal strain failure theory, was chosen for this study as it represents the nonlinear material response with brittle failure observed in uniaxial tensile tests perfectly. EPDM polymer was chosen for this study because of its commercial availability and common use in hydrogen storage and distribution system. It has superior mechanical properties, high and low temperature resistance, and certain compounds work well in hydrogen gas. This work is useful for design engineers to alter the parameters while manufacturing polymer composites to increase their performance in a high-pressure hydrogen environment.

Kulkarni, Shank S.↗

Damage evolution in polymer due to exposure to high-pressure hydrogen gas

The use of hydrogen as a fuel is increasing exponentially, and the most economical way to store and transport hydrogen for fuel use is as a high-pressure gas. Polymers are widely used for hydrogen distribution and storage systems because they are chemically inert towards hydrogen. However, when exposed to high-pressure hydrogen, some hydrogen diffuses through polymers and occupies the preexisting cavities inside the material. Upon depressurization, the hydrogen trapped inside polymer cavities can cause blistering or cracking by expanding these cavities. A continuum mechanics--based deformation model was deployed to predict the stress distribution and damage propagation while the polymer undergoes depressurization after high-pressure hydrogen exposure. The effects of cavity size, cavity location, and pressure inside the cavity on damage initiation and evolution inside the polymer were studied. The stress and damage evolution in the presence of multiple cavities was also studied, because interaction among cavities alters the damage and stress field. It was found that all these factors significantly change the stress state in the polymer, resulting in different paths for damage propagation. The effect of adding carbon black filler particles and plasticizer on the damage was also studied. It was found that damage tolerance of the polymer increases drastically with the addition of carbon black fillers, but decreases with the addition of the plasticizer.

Kulkarni, Shank S.↗

Hydrogen Storage in Partially Exfoliated Magnesium Diboride Multilayers

Metal boride nanostructures have shown significant promise for hydrogen storage applications. However, the synthesis of nanoscale metal boride particles is challenging because of their high surface energy, strong inter- and intraplanar bonding, and difficult-to-control surface termination. Here, it is demonstrated that mechanochemical exfoliation of magnesium diboride in zirconia produces 3-4 nm ultrathin MgB 2 nanosheets (multilayers) in high yield. High-pressure hydrogenation of these multilayers at 70 MPa and 330 °C followed by dehydrogenation at 390 °C reveals a hydrogen capacity of 5.1 wt%, which is ≈50 times larger than the capacity of bulk MgB 2 under the same conditions. This enhancement is attributed to the creation of defective sites by ball-milling and incomplete Mg surface coverage in MgB 2 multilayers, which disrupts the stable boron-boron ring structure. The density functional theory calculations indicate that the balance of Mg on the MgB 2 nanosheet surface changes as the material hydrogenates, as it is energetically favorable to trade a small number of Mg vacancies in Mg(BH 4 ) 2 for greater Mg coverage on the MgB 2 surface. To conclude, the exfoliation and creation of ultrathin layers is a promising new direction for 2D metal boride/borohydride research with the potential to achieve high-capacity reversible hydrogen storage at more moderate pressures and temperatures.

08 HYDROGEN↗

Roundtable on Foundational Science for Carbon-Neutral Hydrogen Technologies (Technology Status Document)

This document summarizes the status of carbon-neutral hydrogen production, storage and transport, and utilization. The state of the art in the implementation, limitations, and challenges of these technologies are summarized. Sources of hydrogen are broadly categorized as hydrcoarbons or water and the processes used to convert these sources to hydrogen as catalytic, thermochemical, or electrochemical. Catalytic steam methane reforming of methane is the dominant process today. Other processes have smaller production volumes and the technology is less mature, but are being deployed at increasing rates, most notably water electrolyzers for hydrogen fueling stations. Efficient transport and storage of hydrogen is one of the major challenges facing a hydrogen-based energy economy. This arises in part from its low volumetric energy density necessitating very high pressures or cryogenic temperatures to store sufficient amounts for practical applications. High-pressure compressed hydrogen cylinders are the incumbent hydrogen storage technology for applications such as light-duty fuel cell electric vehicles, for example. The storage of hydrogen in materials or in chemicals is being pursued to address the issues associated with compression, such as parasitic energy loss and weight, size, and cost of storage containers. The complex nature of the chemical and physical processes involved in the uptake, storage, and release of hydrogen has slowed the discovery of suitable hydrogen storage materials. Both small and large-scale storage face the challenge of embrittlement of the storage media by hydrogen. There is a myriad of uses of hydrogen offering the promises of improving the efficiency of various applications and reducing or eliminating CO 2 emissions. These range from direct electrochemical conversion to electricity to power vehicles and grid-level stationary applications to combustion to production of chemicals and commodities. One of the most impactful applications in terms of reduction of CO 2 emissions is fuel cell passenger vehicles and heavy-duty vehicles such as class 8 trucks. The challenges facing widespread deployment of fuel cells, beyond the major hurdle of the lack of a hydrogen distribution infrastructure, are cost and durability, primarily related to the precious metal cathode catalyst and its durability. The other uses of hydrogen from conversion to hydrocarbons, polymer upcycling, and upgrading of bio-oils are at varying stages of maturity and also face fundamental challenges associated with catalytic processes and materials.

08 HYDROGEN↗

Reference Station Design for Heavy-Duty Vehicles

Five alternative design configurations for a heavy-duty hydrogen refueling truck stop are detailed in this work. Each of the station concepts provides fast, 5-minute, 50 kg fills of up to 4 vehicles simultaneously, with a station capacity of 4200 kg/day. Two on-site production stations using PEM electrolysis are considered: one with off-peak production of the daily capacity; and one with on-demand production of hydrogen during vehicle refueling. Three delivered liquid hydrogen station concepts are considered: one with the same, high-pressure cascade storage system for dispensing as the electrolysis supplied stations, with low-pressure vaporization of the liquid hydrogen and pressurization via a compressor; and two with on-demand pressurization: one by low-pressure vaporization and compressors; and one with a cryogenic pump and high-pressure vaporization. Design, economic, and operational considerations for each of the components needed in these station concepts is provided. Of all the station concepts, the delivered liquid station with a low-pressure vaporizer and a cascade dispensing system has the lowest capital costs and equipment footprint, but the second highest operating costs primarily due to high costs for liquid hydrogen delivery. The lowest operating cost station is that with on-site production via PEM electrolysis at off-peak hours with a cascade delivery system. The low-pressure buffer storage system and electrolyzers have a large footprint and considerable capital costs, but could result in a low total cost of ownership, depending on the design timeline. The liquid hydrogen station with a cryo-pump has moderate capital costs, the lowest operating costs of the three delivered hydrogen stations, and the same small equipment footprint as the delivered liquid, cascade dispensing system. As cryogenic pumping technology improves and the capital costs for these pumps decreases, this station concept will become even more favorable. Three-dimensional renderings of the five station concepts provide station designers with a starting point for the development of heavy-duty refueling stations.

08 HYDROGEN↗

High pressure gas storage system consumable analyses for ALT flights free flight 1 and free flight 6

Consumables analyses are presented for the high pressure gas storage oxygen (O2), and hydrogen (H2) reactant systems for orbiter vehicle 101 approach and landing tests, for two flights, free flight 1 and free flight 6 are given. The consumables analyses are based on average power data. The required system and mission data updates were made in order to perform the analyses, notably the thermal environment profiles of the reactant storage cylinders and the power profile for the Electrical power subsystem. No mission-dependent environment profiles were provided; therefore, nominal free flight mission profile was used to generate environment profiles for free flights 1 and 6.

Hurst, J. E.↗

Hydrogen Storage Tests Phase 2: Advanced Cryocompressed Hydrogen Delivery and Onboard Storage (CRADA No. TC02207 Final Report)

Thin-lined, high fiber fraction vessels have been designed, built and tested for producing cryogenic pressurized hydrogen storage with weight (9+% hydrogen weight fraction) and volume ( 50+ grams of hydrogen per liter of system volume) onboard storage performance. Long-term vessel durability was tested and partially demonstrated to 456 cycles. Other accomplishments included cycle testing a vessel provided by BMW 1000 times to demonstrate durability; and building and testing a facility for efficient testing of vessels and hydrogen components.

42 ENGINEERING↗

A simple approach to metal hydride alloy optimization

Certain metals and related alloys can combine with hydrogen in a reversible fashion, so that on being heated, they release a portion of the gas. Such materials may find application in the large scale storage of hydrogen. Metal and alloys which show high dissociation pressure at low temperatures, and low endothermic heat of dissociation, and are therefore desirable for hydrogen storage, give values of the Hildebrand-Scott solubility parameter that lie between 100-118 Hildebrands, (Ref. 1), close to that of dissociated hydrogen. All of the less practical storage systems give much lower values of the solubility parameter. By using the Hildebrand solubility parameter as a criterion, and applying the mixing rule to combinations of known alloys and solid solutions, correlations are made to optimize alloy compositions and maximize hydrogen storage capacity.

Lawson, D. D.↗

Laboratory evaluation of cyclic underground hydrogen storage in the Temblor sandstone of the San Joaquin Basin, California

Underground Hydrogen Storage (UHS) in depleted oil and gas reservoirs could provide a cost-effective solution to balance seasonal fluctuations in renewable energy generation. However, data and knowledge on UHS at subsurface conditions are limited so it is difficult to estimate how effective this type of storage could be. In this study, we perform high pressure experiment to measure the effectiveness of cyclic hydrogen (H 2 ) storage in a specimen of Temblor sandstone retrieved from the San Joaquin Basin of California. Our experiment mimics reservoir pressure conditions to measure H 2 -brine relative permeability and fluid-rock interactions over the course of ten charging and discharging cycles. Initial gas breakthrough occurred at 15 % to 25 % H2 saturation in the specimen with 3 % NaCl brine as the resident fluid. Continuing injecting to 4 pore volumes (PV) of H 2 yielded an asymptotic H 2 saturation of 38 % to 41 %, a level often referred to as the irreducible gas saturation based on two-phase flow. The boundary condition in this study mimics the near wellbore region, which experiences bi-directional H 2 flow. This bi-directional flow led to evaporative drying of the specimen resulting in 94 % H 2 saturation at the end of 10th cycle. This indicates that cyclic flow and evaporative drying can lead to more efficient reservoir storage where a larger fraction of the reservoir porosity is usable to store H 2 . The produced gas stream consisted of H 2 mixed with 8 % to 22 % H 2 O, indicating formation dry-out by evaporation. Meanwhile, produced water chemistry indicated calcite and silicate dissolution, with calcite sourced from fossil fragments. This led to a loss of cementation and weakened the rock sample. Combined, our results indicate dry-out, compaction, increased H 2 saturation, rock weakening, and permeability loss during cyclic UHS. Overall, we anticipate that the combined effects should lead to higher than anticipated UHS storage efficiency per volume of sandstone reservoir rock.

08 HYDROGEN↗

ALARA Review for Venting of Flanged Tritium Waste Containers (FTWCs) at TA-54

This project will vent headspace hydrogen and oxygen from specialized high-pressure storage vessels called flanged tritium waste containers (FTWCs). There are four of these containers located in Los Alamos National Laboratory’s (LANL’s) Technical Area 54 (TA-54), Building 1028. This building is in the southwest corner of LANL’s Material Disposal Area G. The vented headspace gas is expected to contain tritium in the form of water vapor, elemental hydrogen or a combination of both. The venting operation is expected to take place in 2025. There will be a series of operational readiness reviews prior to venting activities commencing. The FTWCs at TA-54 contain tritium-contaminated metal parts and molecular sieve media, which is a pebble-like material used to absorb water vapor from the air. This molecular sieve media inside the FTWCs is contained in metal canisters, along with some loose media material in bags. Over time, tritiated water vapor that had been adsorbed onto the media can become liberated into the FTWC headspace gas. Radiolysis can cause separation of the water vapor into its hydrogen and oxygen components, resulting in the potentially hazardous gas mixture within the FTWC. LANL has determined that continued tritium storage in these containers can pose an unsafe condition due to possible hydrogen and oxygen gas buildup within the FTWCs with a potential for explosion if sparks are generated within the FTWCs. To mitigate this hazard, the FTWCs will be stabilized by venting them in-place to remove hazardous gases.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Technology Strategy Assessment: Findings from Storage Innovations 2030 Bidirectional Hydrogen Storage

Hydrogen is the most common element in the universe, comprising nearly 75% of all normal matter, and it has been used by scientists for centuries, but it was not fully recognized as an element until 1766, when it was isolated by Henry Cavendish. Early work focused on the generation of hydrogen through the oxidation of metals in water, which released hydrogen gas. Hydrogen’s lighter-than-air and flammable properties were immediately used in engines, zeppelins, and as feedstock for a wide variety of chemical reactions. Several approaches were developed for the production of hydrogen with the most common being associated with the production and conversion of hydrocarbon-based fuels. Coal gasification, steam methane reforming, and other reformation processes provide the majority of current hydrogen production due to the relatively low cost of hydrogen produced through these processes. More than 95% of hydrogen production is used for industrial processes rather than energy storage. To facilitate affordable decarbonization of these industrial processes and to advance the use of hydrogen as a fuel in transportation, DOE launched the Hydrogen Shot as part of the Energy Earthshots Initiative. The goal of the Hydrogen Shot is to reduce the cost of clean hydrogen by 80% to $1/kg of clean hydrogen production within one decade (known as the “1 1 1” goal). This is distinct from the Long-Duration Storage Shot, which is the primary focus of this report; however, it is intrinsically linked to bidirectional hydrogen storage. Several important chemical synthesis processes are dependent upon hydrogen, and the production and use of hydrogen is generally driven by its connection to one of these markets. For example, ammonia is one of the most highly produced chemicals in the world and it depends chiefly on hydrogen. Ammonia is primarily used for agricultural fertilizer and is considered to be largely responsible for a doubling of agricultural production per unit of land over the last century. Another one of hydrogen’s primary uses is as a catalyst in petroleum refining during the desulfurization process. Beyond chemical production, hydrogen is used as a reductant in the production of steel and has been demonstrated as a substitute for metallurgical coal in the production of raw iron. It is even used in the hydrogenation reaction for food products to create more shelf-stable semi-solid fats. However, while hydrogen is produced on the order of 100 million metric tons/year globally to feed these industries, more than 95% of hydrogen is produced from hydrocarbons that emit CO2 during the process. Conversely, electrolysis is a process by which electricity is used to separate hydrogen and oxygen in water molecules, usually across a membrane. Hydrogen production via electrolysis lowers the carbon intensity of produced hydrogen when coupled with low-carbon electricity. Currently, global electrolysis capacity is on the order of 1 GW, which equates to about 500 metric tons/day of hydrogen production. To support large-scale industrial decarbonization, capacity will likely need to increase by two to three orders of magnitude. Electrolysis technology is broadly separated into groups that are defined by the electrolyte used, with further subdivision based on the operating characteristics. The majority of commercial electrolyzer systems are based around three main technology groups: liquid alkaline, proton exchange membrane, and solid oxide. Liquid Alkaline (LA) electrolysis is the oldest, most mature, least expensive, and most common commercial technology, with 400 plants in operation by 1902. Its hydrogen output is low relative to the size of the system due to a low current density. LA electrolysis utilizes a liquid potassium hydroxide solution as the electrolyte. Proton exchange membrane (PEM) electrolysis (also known as polymer electrolyte membrane electrolysis), described in 1960, relies on an acid-impregnated polymer membrane as the electrolyte and typically offers three to six times higher hydrogen production per unit cell area than LA electrolysis. Solid oxide electrolysis, or high-temperature electrolysis, utilizes a ceramic cell as the electrolyte and operates on steam rather than liquid water, enabling electrical efficiencies of more than 90%, which is up from 60% with PEM. Two pre-commercial electrolyzer technologies to note are alkaline exchange membrane (AEM) and proton-conducting solid oxide electrolysis cell (SOEC). AEM potentially has the advantages of both LA and PEM technologies in that it is able to use low-cost materials like LA but with the ability to operate at higher output pressures with a smaller footprint like PEM. Proton-conducting SOEC is similar to commercial SOEC, which uses an oxide-conducting ceramic; however, it uses a proton-conducting ceramic that has the potential to operate at lower temperatures and has lower capital costs. Each of these technologies is experiencing a rapid improvement in performance and a reduction in installed cost, and each appears to be well suited to specific applications. Besides differences in the type of electrolyzer used, the main difference in the architecture of bidirectional hydrogen systems is how the hydrogen is stored. Currently, the most cost-effective way to store large amounts of hydrogen gas is underground, such as in large salt caverns that have been hollowed out. These salt caverns are geographically concentrated in small portions of the United States and are not generally near large metropolitan areas; however, other subsurface architectures are being investigated to expand this reach. A more widely deployable option is aboveground pressurized tanks. These systems are about 10 times as expensive because of the materials and safety margins required to hold hydrogen at high pressures. A third option is using materials-based storage, such as liquid organic hydrogen carriers. By reversibly attaching the produced hydrogen to other molecules, it can be stored at near atmospheric pressure and room temperature. This has the potential to reduce the material cost of storage but may result in a reduction in the efficiency of the process because there are both hydrogen uptake and release processes. While materials-based storage has not been used extensively for large-scale hydrogen storage in the past, there is currently significant activity regarding developing materials and processes for use in large-scale hydrogen storage applications. Electrolysis-produced hydrogen offers an unusual opportunity for energy storage applications. Unlike more conventional energy storage approaches, such as batteries, which operate entirely within electrical markets, hydrogen is a valuable product beyond the electric market and can be directed to the most lucrative use. Hydrogen also can be directly converted back to electricity using either a fuel cell or turbine, or it can be sold to other markets, such as chemical synthesis, steel production, or even export. In this way, excess electricity can be upgraded to the most valuable product. Finally, its use can be actively managed between multiple off-takers; for example, local hydrogen storage can provide a specific amount of stored electricity and any excess can be exported to ammonia production. This flexibility is amplified by the fact that hydrogen storage has fully decoupled power and energy components, which allows for affordable scaling options. Together, this allows a substantial amount of creativity to enable the economic utilization of variable power resources while supporting decarbonization of the industry.

08 HYDROGEN↗

Effects of high pressure hydrogen on metals

Hydrogen environment embrittlement causes failure of hydrogen storage vessels at and below design pressures of 5000 to 6000 psi. Investigation of thirty-five alloys determines their susceptibility to such embrittlement.

Chandler, W. T.↗

Isotherm measurements of high-pressure metal hydrides for hydrogen compressors

Hydrogen absorption and desorption isotherms have been measured for several metal hydride alloys identified as possible candidates in the high-pressure (i.e. >80 MPa) stage of a two-stage hydrogen compressor. The isotherms were obtained using two independent Sieverts volumetric test systems built specifically for measuring hydrogen absorption and desorption parameters from 0.10 to 100 MPa. The results obtained enabled us to identify the alloy Ti 0.8 Zr 0.2 Fe 1.6 V 0.4 as the most viable of the candidates investigated for use in the high-pressure stage of a prototype two-stage 80+ MPa compressor, as it produced the highest desorption pressures at moderate temperatures. Issues and challenges in determining reliable isotherms at pressures >50 MPa are also described.

08 HYDROGEN↗

Metal-Organic Frameworks (MOFs) Containing Frustrated Lewis Pairs (FLP) for H 2 Storage at Ambient Temperature

This final technical report summarizes the key accomplishments of the HyMarc Seedling project to develop new materials based on metal-organic framework (MOF) incorporated with frustrated Lewis pairs (FLP) termed as FLP@MOF, as next-generation of hydrogen storage sorbent that can meet or exceed DOE’s 2025 performance target of hydrogen storage gravimetric density of 5.5 wt.% and volumetric density of 0.040 kg H 2 /L. The project was carried out by the PI Shengqian Ma at the University of North Texas (UNT) along with Argonne National Laboratory (ANL) to develop FLP@MOF systems that exhibit high hydrogen storage capacity at ambient temperature under pressure <100 bar, as well as to obtain improved fundamental understanding of hydrogen adsorption mechanism in FLP@MOF system.

08 HYDROGEN↗

Hydrogen solubility in FeSi alloy phases at high pressures and temperatures

Abstract Light elements alloying with metallic Fe can change the properties and therefore play a key role in the structure and dynamics of planetary cores. Hydrogen and silicon are possible light elements in the rocky planets’ cores. However, hydrogen storage in Fe-Si alloy systems remains unclear at high pressures and high temperatures because of experimental difficulties. Taking advantage of pulsed laser heating combined with high-energy synchrotron X-ray diffraction, we studied reactions between FeSi and H in laser-heated diamond-anvil cells (LHDACs) up to 61.9 GPa and 3500 K. We found that under H-saturated conditions the amount of H alloying with FeSi (0.3 and <0.1 wt% for the B20 and B2 structures, respectively) is much smaller than that in pure Fe metal (>1.8 wt%). Our experiments also suggest that H remains in the crystal structure of FeSi alloy when recovered to 1 bar. Further density functional theory (DFT) calculations indicate that the low-H solubility likely results from the highly distorted interstitial sites in the B20 and B2 structures, which are not favorable for H incorporation. The recovery of H in the B20 FeSi crystal structure at ambient conditions could open up possibilities to understand geochemical behaviors of H during core formation in future experiments. The low-H content in FeSi alloys suggests that if a planetary core is Si-rich, Si can limit the ingassing of H into the Fe-rich core.

Geochemistry & Geophysics↗