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Systems Modeling, Simulation and Material Operating Requirements for Chemical Hydride Based Hydrogen Storage
Research on ammonia borane (AB, NH3BH3) has shown it to be a promising material for chemical hydride based hydrogen storage. AB was selected by DOE's Hydrogen Storage Engineering Center of Excellence (HSECoE) as the initial chemical hydride of study because of its high hydrogen storage capacity (up to 19.6% by weight for the release of {approx}2.5 molar equivalents of hydrogen gas) and its stability under typical ambient conditions. A new systems concept based on augers, ballast tank, hydrogen heat exchanger and H2 burner was designed and implemented in simulation. In this design, the chemical hydride material was assumed to produce H2 on the augers itself, thus minimizing the size of ballast tank and reactor. One dimensional models based on conservation of mass, species and energy were used to predict important state variables such as reactant and product concentrations, temperatures of various components, flow rates, along with pressure, in various components of the storage system. Various subsystem components in the models were coded as C language S-functions and implemented in Matlab/Simulink environment. The control variable AB (or alane) flow rate was determined through a simple expression based on the ballast tank pressure, H2 demand from the fuel cell and hydrogen production from AB (or alane) in the reactor. System simulation results for solid AB, liquid AB and alane for both steady state and transient drive cycle cases indicate the usefulness of the model for further analysis and prototype development.
Chemical Hydrides for Hydrogen Storage in Fuel Cell Applications
Due to its high hydrogen storage capacity (up to 19.6% by weight for the release of 2.5 molar equivalents of hydrogen gas) and its stability under typical ambient conditions, ammonia borane (AB) is a promising material for chemical hydrogen storage for fuel cell applications in transportation sector. Several systems models for chemical hydride materials such as solid AB, liquid AB and alane were developed and evaluated at PNNL to determine an optimal configuration that would meet the 2010 and future DOE targets for hydrogen storage. This paper presents an overview of those systems models and discusses the simulation results for various transient drive cycle scenarios.
Systems Modeling of Chemical Hydride Hydrogen Storage Materials for Fuel Cell Applications
A fixed bed reactor was designed, modeled and simulated for hydrogen storage on-board the vehicle for PEM fuel cell applications. Ammonia Borane (AB) was selected by DOE's Hydrogen Storage Engineering Center of Excellence (HSECoE) as the initial chemical hydride of study because of its high hydrogen storage capacity (up to {approx}16% by weight for the release of {approx}2.5 molar equivalents of hydrogen gas) and its stability under typical ambient conditions. The design evaluated consisted of a tank with 8 thermally isolated sections in which H2 flows freely between sections to provide ballast. Heating elements are used to initiate reactions in each section when pressure drops below a specified level in the tank. Reactor models in Excel and COMSOL were developed to demonstrate the proof-of-concept, which was then used to develop systems models in Matlab/Simulink. Experiments and drive cycle simulations showed that the storage system meets thirteen 2010 DOE targets in entirety and the remaining four at greater than 60% of the target.
Final Technical Report for GO15052 Intematix: Combinatorial Synthesis and High Throughput Screening of Effective Catalysts for Chemical Hydrides
The objectives of this project are: to discover cost-effective catalysts for release of hydrogen from chemical hydrogen storage systems; and to discover cost-effective catalysts for the regeneration of spent chemical hydrogen storage materials.
Efficient and Safe Hydrogen Refueling of Fuel Cell Vehicles from an Emergency Chemical Hydride Storage Source
Zero-emissions hydrogen fuel cell electrical vehicles (FCEVs) have become more popular in recent years. However, the limited availability of hydrogen fueling stations is considered a critical barrier to sustainable adoption of hydrogen FCEV. To enable the widespread deployment and commercialization of hydrogen FCEV, the availability of hydrogen refueling stations needs to improve. One of the consequences of the lack of hydrogen refueling infrastructure is that consumers can suffer from “range anxiety”, meaning consumers would get anxious of running out of fuel during long-distance trip [4]. A practical solution is to provide a compact emergency hydrogen refueler that can be used if the consumer runs out of hydrogen before reaching the nearest hydrogen refueling station. A safe, compact, and user-friendly hydrogen refueler would give consumers the flexibility they need to feel comfortable using their hydrogen FCEV when planning a long-distance trip. Offering this product would alleviate range anxiety, and it would make Hydrogen FCEV a more attractive alternative to gasoline vehicles. The emergency hydrogen refueler consists of a lithium hydride bed that reacts with liquid water to produce hydrogen gas and lithium hydroxide.
Final Report: Metal Perhydrides for Hydrogen Storage
Hydrogen is a promising energy source for the future economy due to its environmental friendliness. One of the important obstacles for the utilization of hydrogen as a fuel source for applications such as fuel cells is the storage of hydrogen. In the infrastructure of the expected hydrogen economy, hydrogen storage is one of the key enabling technologies. Although hydrogen possesses the highest gravimetric energy content (142 KJ/g) of all fuels, its volumetric energy density (8 MJ/L) is very low. It is desired to increase the volumetric energy density of hydrogen in a system to satisfy various applications. Research on hydrogen storage has been pursed for many years. Various storage technologies, including liquefaction, compression, metal hydride, chemical hydride, and adsorption, have been examined. Liquefaction and high pressure compression are not desired due to concerns related to complicated devices, high energy cost and safety. Metal hydrides and chemical hydrides have high gravimetric and volumetric energy densities but encounter issues because high temperature is required for the release of hydrogen, due to the strong bonding of hydrogen in the compounds. Reversibility of hydrogen loading and unloading is another concern. Adsorption of hydrogen on high surface area sorbents such as activated carbon and organic metal frameworks does not have the reversibility problem. But on the other hand, the weak force (primarily the van der Waals force) between hydrogen and the sorbent yields a very small amount of adsorption capacity at ambient temperature. Significant storage capacity can only be achieved at low temperatures such as 77K. The use of liquid nitrogen in a hydrogen storage system is not practical. Perhydrides are proposed as novel hydrogen storage materials that may overcome barriers slowing advances to a hydrogen fuel economy. In conventional hydrides, e.g. metal hydrides, the number of hydrogen atoms equals the total valence of the metal ions. One LiH molecule contains one hydrogen atom because the valence of a Li ion is +1. One MgH2 molecule contains two hydrogen atoms because the valence of a Mg ion is +2. In metal perhydrides, a molecule could contain more hydrogen atoms than expected based on the metal valance, i.e. LiH1+n and MgH2+n (n is equal to or greater than 1). When n is sufficiently high, there will be plenty of hydrogen storage capacity to meet future requirements. The existence of hydrogen clusters, Hn+ (n = 5, 7, 9, 11, 13, 15) and transition metal ion-hydrogen clusters, M+(H2)n (n = 1-6), such as Sc(H2)n+, Co(H2)n+, etc., have assisted the development of this concept. Clusters are not stable species. However, their existence stimulates our approach on using electric charges to enhance the hydrogen adsorption in a hydrogen storage system in this study. The experimental and modeling work to verify it are reported here. Experimental work included the generation of cold hydrogen plasma through a microwave approach, synthesis of sorbent materials, design and construction of lab devices, and the determination of hydrogen adsorption capacities on various sorbent materials under various electric field potentials and various temperatures. The results consistently show that electric potential enhances the adsorption of hydrogen on sorbents. NiO, MgO, activated carbon, MOF, and MOF and platinum coated activated carbon are some of the materials studied. Enhancements up to a few hundred percents have been found. In general, the enhancement increases with the electrical potential, the pressure applied, and the temperature lowered. Theoretical modeling of the hydrogen adsorption on the sorbents under the electric potential has been investigated with the density functional theory (DFT) approach. It was found that the interaction energy between hydrogen and sorbent is increased remarkably when an electric field is applied. This increase of binding energy offers a potential solution for DOE when looking for a compromise between chemisorption and physisorption for hydrogen storage. Bonding of chemisorption is too strong and requires high temperature for the release of hydrogen. Bonding for the physisorption is too weak for sufficient uptake of hydrogen. Electric field potentials can enhance the physisorption and can be adjusted to yield reversibility required in a system at room temperature.
Chapter 10.02 - Neutron Scattering Studies of Materials for Hydrogen Storage
Hydrogen storage presents a significant barrier to the widespread adaptation of hydrogen as an energy source in mobile and stationary applications. The development of new candidate hydrogen storage materials is therefore an outstanding goal in the field of inorganic chemistry. Neutron scattering techniques - including diffraction, inelastic, and quasielastic scattering - are integral in investigating these materials. Here, we review some of the key studies of candidate hydrogen storage materials which have employed neutron scattering techniques. We begin with a brief discussion of hydrogen's current position in the global energy landscape. Next, we provide a brief description of the theory and practical aspects of the neutron scattering techniques germane to the study of hydrogen storage. Then we enumerate the neutron scattering studies of candidate hydrogen storage materials, including metal hydrides, chemical hydrides, and porous compounds. We focus on the studies which helped develop our understanding of hydrogen storage by revealing the underlying fundamental physics and chemistry of hydrogen sorption in these systems. Finally, we provide an outlook to the future of hydrogen storage research.
Early Market TRL/MRL Analysis
he focus of this report is TRL/MRL analysis of hydrogen storage; it documents the methodology and results of an effort to identify hydrogen storage technologies’ technical and manufacturing readiness for early market motive and non-motive applications and to provide a path forward toward commercialization. Motive applications include materials handling equipment (MHE) and ground support equipment (GSE), such as forklifts, tow tractors, and specialty vehicles such as golf carts, lawn mowers and wheel chairs. Non-motive applications are portable, stationary or auxiliary power units (APUs) and include portable laptops, backup power, remote sensor power, and auxiliary power for recreational vehicles, hotels, hospitals, etc. Hydrogen storage technologies assessed include metal hydrides, chemical hydrides, sorbents, gaseous storage, and liquid storage. The assessments are based on a combination of Technology Readiness Level (TRL) and Manufacturing Readiness Level (MRL) designations that enable evaluation of hydrogen storage technologies at varying levels of development. The manufacturing status could be established from eight risk elements: Technical Maturity, Design, Materials, Cost & Funding, Process Capability, Personnel, Facilities and Manufacturing Planning. This approach provides a logical methodology and roadmap to enable the identification of hydrogen storage technologies, their advantages/disadvantages, gaps and R&D needs on an unbiased and transparent scale that is easily communicated to interagency partners. This technology readiness assessment (TRA) report documents the process used to conduct the TRA/MRA (technology and manufacturing readiness assessment), reports the TRL and MRL for each assessed technology and provides recommendations based on the findings. To investigate the state of the art and needs to mature the technologies, PNNL prepared a questionnaire to assign TRL and MRL for each hydrogen storage technology. The questionnaire was sent to identified hydrogen storage technology developers and manufacturers who were asked to perform a self-assessment. We included both domestic and international organizations including U.S. national laboratories, U.S. companies, European companies and Japanese companies. PNNL collected the data and performed an analysis to deduce the level of maturity and to provide program recommendations.
Hydrolysis reactor for hydrogen production
In accordance with certain embodiments of the present disclosure, a method for hydrolysis of a chemical hydride is provided. The method includes adding a chemical hydride to a reaction chamber and exposing the chemical hydride in the reaction chamber to a temperature of at least about 100.degree. C. in the presence of water and in the absence of an acid or a heterogeneous catalyst, wherein the chemical hydride undergoes hydrolysis to form hydrogen gas and a byproduct material.
Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning
The high critical superconducting temperatures (T c s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to explain why certain electropositive elements adopt these structure types, whereas others distort the hydrogenic lattice, thereby decreasing the T c . The progressive opening of the H 24 polyhedra in MH 6 phases is shown to arise from internal pressures exerted by large metal atoms, some of which may favor an even higher hydrogen content that loosens the metal atom coordination environments. The stability of the LaH 10 and LaBH 8 phases is tied to stuffing of their shared hydrogen network with either additional hydrogen or boron atoms. Furthermore, the predictive capabilities of DFT-CP are finally applied to the Y-X-H system to identify possible ternary additions yielding a superconducting phase stable to low pressures.
Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning**
Abstract The high critical superconducting temperatures ( T c s) of metal hydride phases with clathrate‐like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory‐Chemical Pressure (DFT‐CP) method to explain why certain electropositive elements adopt these structure types, whereas others distort the hydrogenic lattice, thereby decreasing the T c . The progressive opening of the H 24 polyhedra in MH 6 phases is shown to arise from internal pressures exerted by large metal atoms, some of which may favor an even higher hydrogen content that loosens the metal atom coordination environments. The stability of the LaH 10 and LaBH 8 phases is tied to stuffing of their shared hydrogen network with either additional hydrogen or boron atoms. The predictive capabilities of DFT‐CP are finally applied to the Y−X−H system to identify possible ternary additions yielding a superconducting phase stable to low pressures.
From Fundamental Understanding To Predicting New Nanomaterials For High Capacity Hydrogen/Methane Storage and Carbon Capture
On-board hydrogen/methane storage in fuel cell-powered vehicles is a major component of the national need to achieve energy independence and protect the environment. The main obstacles in hydrogen storage are slow kinetics, poor reversibility and high dehydrogenation temperatures for the chemical hydrides; and very low desorption temperatures/energies for the physisorption materials (MOF’s, porous carbons). Similarly, the current methane storage technologies are mainly based on physisorption in porous materials but the gravimetric and volumetric storage capacities are below the target values. Finally, carbon capture, a critical component of the mitigation of CO 2 emissions from industrial plants, also suffers from similar problems. The solid-absorbers such as MOFs are either not stable against real flue-gas conditions and/or do not have large enough CO 2 capture capacity to be practical and cost effective. In this project, we addressed these challenges using a unique combination of computational, synthetic and experimental methods. The main scope of our research was to achieve fundamental understanding of the chemical and structural interactions governing the storage and release of hydrogen/methane and carbon capture in a wide spectrum of candidate materials. We studied the effect of scaffolding and doping of the candidate materials on their storage and dynamics properties. We reviewed current progress, challenges and prospect in closely related fields of hydrogen/methane storage and carbon capture. For example, for physisorption based storage materials, we show that tap-densities or simply pressing MOFs into pellet forms reduce the uptake capacities by half and therefore packing MOFs is one of the most important challenges going forward. For room temperature hydrogen storage application of MOFs, we argue that MOFs are the most promising scaffold materials for Ammonia-Borane (AB) because of their unique interior active metal-centers for AB binding and well defined and ordered pores. Here the main challenge is to find a chemically stable MOF required for regeneration of the AB-spent fuel. Finally, for carbon capture application of MOFs, we investigate the performance of a number of metal–organic frameworks with particular focus on their behavior at the low pressures commonly used in swing adsorption. This comparison clearly shows that it is the process that determines which MOF is optimal rather than there being one best MOF, though MOFs that possess enhanced binding at open metal sites generally perform better than those with high surface area.
New Pathways and Metrics for Enhanced, Reversible Hydrogen Storage in Boron-Doped Carbon Nanospaces
This project, since its start in 2007—entitled “Networks of boron-doped carbon nanopores for low-pressure reversible hydrogen storage” (2007-10) and “New pathways and metrics for enhanced, reversible hydrogen storage in boron-doped carbon nanospaces” (2010-13)—is in support of the DOE's National Hydrogen Storage Project, as part of the DOE Hydrogen and Fuel Cells Program’s comprehensive efforts to enable the widespread commercialization of hydrogen and fuel cell technologies in diverse sectors of the economy. Hydrogen storage is widely recognized as a critical enabling technology for the successful commercialization and market acceptance of hydrogen powered vehicles. Storing sufficient hydrogen on board a wide range of vehicle platforms, at energy densities comparable to gasoline, without compromising passenger or cargo space, remains an outstanding technical challenge. Of the main three thrust areas in 2007—metal hydrides, chemical hydrogen storage, and sorption-based hydrogen storage—sorption-based storage, i.e., storage of molecular hydrogen by adsorption on high-surface-area materials (carbons, metal-organic frameworks, and other porous organic networks), has emerged as the most promising path toward achieving the 2017 DOE storage targets of 0.055 kg H2/kg system (“5.5 wt%”) and 0.040 kg H2/liter system.
Ford/BASF/UM Activities in Support of the Hydrogen Storage Engineering Center of Excellence
Widespread adoption of hydrogen as a vehicular fuel depends critically on the development of low-cost, on-board hydrogen storage technologies capable of achieving high energy densities and fast kinetics for hydrogen uptake and release. As present-day technologies -- which rely on physical storage methods such as compressed hydrogen -- are incapable of attaining established Department of Energy (DOE) targets, development of materials-based approaches for storing hydrogen have garnered increasing attention. Material-based storage technologies have potential to store hydrogen beyond twice the density of liquid hydrogen. To hasten development of these ‘hydride’ materials, the DOE previously established three centers of excellence for materials storage R&D associated with the key classes of materials: metal hydrides, chemical hydrogen, and adsorbents. While these centers made progress in identifying new storage materials, the challenges associated with the engineering of the system around a candidate storage material are in need of further advancement. In 2009 the DOE established the Hydrogen Storage Engineering Center of Excellence with the objective of developing innovative engineering concepts for materials-based hydrogen storage systems. As a partner in the Hydrogen Storage Engineering Center of Excellence, the Ford-UM-BASF team conducted a multi-faceted research program that addresses key engineering challenges associated with the development of materials-based hydrogen storage systems. First, we developed a novel framework that allowed for a material-based hydrogen storage system to be modeled and operated within a virtual fuel cell vehicle. This effort resulted in the ability to assess dynamic operating parameters and interactions between the storage system and fuel cell power plant, including the evaluation of performance throughout various drive cycles. Second, we engaged in cost modeling of various incarnations of the storage systems. This analysis revealed cost gaps and opportunities that identified a storage system that was lower cost than a 700 bar compressed system. Finally, we led the HSECoE efforts devoted to characterizing and enhancing metal organic framework (MOF) storage materials. This report serves as a final documentation of the Ford-UM-BASF project contributions to the HSECoE during the 6-year timeframe of the Center. The activities of the HSECoE have impacted the broader goals of the DOE-EERE and USDRIVE, leading to improved understanding in the engineering of materials-based hydrogen storage systems. This knowledge is a prerequisite to the development of a commercially-viable hydrogen storage system.
Final Technical Report for GO15056 Millennium Cell: Development of an Advanced Chemical Hydrogen Storage and Generation System
The objectives of this project are to increase system storage capacity by improving hydrogen generation from concentrated sodium borohydride, with emphasis on reactor and system engineering; to complete a conceptual system design based on sodium borohydride that will include key technology improvements to enable a hydrogen fuel system that will meet the systembased storage capacity of 1.2 kWh/L (36 g H2/L) and 1.5 kWh/kg (45 g H2/kg), by the end of FY 2007; and to utilize engineering expertise to guide Center research in both off-board chemical hydride regeneration and on-board hydrogen generation systems.
Development of a PEMFC Power System with Integrated Balance of Plant
Autonomous Underwater Vehicles (AUV s) have received increasing attention in recent years as military and commercial users look for means to maintain a mobile and persistent presence in the undersea world. Compact, neutrally buoyant power systems are needed for both small and large vehicles. Batteries are usually employed in these applications, but the energy density and therefore the mission duration are limited with current battery technology. At a certain energy or mission duration requirement, other means to get long duration power become feasible. For example, above 10 kW-hrs liquid oxygen and hydrogen have better specific energy than batteries and are preferable for energy storage as long as a compact system of about 100 W/liter is achievable to convert the chemical energy in these reactants into power. Other reactant forms are possible, such as high pressure gas, chemical hydrides or oxygen carriers, but it is essential that the power system be small and light weight. Recent fuel cell work, primarily focused on NASA applications, has developed power systems that can meet this target power density. Passive flow-through systems, using ejector driven reactant (EDR) flow, integrated into a compact balance of plant have been developed. These systems are thermally and functionally integrated in much the same way as are automotive, air breathing fuel cell systems. These systems fit into the small volumes required for AUV and future NASA applications. Designs have been developed for both a 21" diameter and a larger diameter (LD) AUV. These fuel cell systems occupy a very small portion of the overall energy system, allowing most of the system volume to be used for the reactants. The fuel cell systems have been optimized to use reactants efficiently with high stack efficiency and low parasitic losses. The resulting compact, highly efficient fuel cell system provides exceptional reactant utilization and energy density. Key design variables and supporting test data are presented. Future development activities are described.
Efficient Discovery of Novel Multicomponent Mixtures for Hydrogen Storage: A Combined Computational/Experimental Approach
The objective of the proposed program is to discover novel mixed hydrides for hydrogen storage, which enable the DOE 2010 system-level goals. Our goal is to find a material that desorbs 8.5 wt.% H 2 or more at temperatures below 85°C. The research program will combine first-principles calculations of reaction thermodynamics and kinetics with material and catalyst synthesis, testing, and characterization. We will combine materials from distinct categories (e.g., chemical and complex hydrides) to form novel multicomponent reactions. Systems to be studied include mixtures of complex hydrides and chemical hydrides [e.g. LiNH 2+ NH 3 BH 3 ] and nitrogen-hydrogen based borohydrides [e.g. Al(BH 4 ) 3 (NH 3 ) 3 ]. The 2010 and 2015 FreedomCAR/DOE targets for hydrogen storage systems are very challenging, and cannot be met with existing materials. The vast majority of the work to date has delineated materials into various classes, e.g., complex and metal hydrides, chemical hydrides, and sorbents. However, very recent studies indicate that mixtures of storage materials, particularly mixtures between various classes, hold promise to achieve technological attributes that materials within an individual class cannot reach. Our project involves a systematic, rational approach to designing novel multicomponent mixtures of materials with fast hydrogenation/dehydrogenation kinetics and favorable thermodynamics using a combination of state-of-the-art scientific computing and experimentation. We will use the accurate predictive power of first-principles modeling to understand the thermodynamic and microscopic kinetic processes involved in hydrogen release and uptake and to design new material/catalyst systems with improved properties. Detailed characterization and atomic-scale catalysis experiments will elucidate the effect of dopants and nanoscale catalysts in achieving fast kinetics and reversibility. And, state-of-the-art storage experiments will give key storage attributes of the investigated reactions, validate computational predictions, and help guide and improve computational methods. In sum, our approach involves a powerful blend of: 1) H2 Storage measurements and characterization, 2) State-of-the-art computational modeling, 3) Detailed catalysis experiments, 4) In-depth automotive perspective.