Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “hydrogen mass transfer”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14

Hydrodynamic models of a Cepheid atmosphere. I - Deep envelope models

The implicit hydrodynamic code of Kutter and Sparks has been modified to include radiative transfer effects. This modified code has been used to compute deep envelope models of a classical Cepheid with a period of 12 days. It is shown that in this particular model the hydrogen ionization region plays only a small role in producing the observed phase lag between the light and velocity curves. The cause of the bumps on the model's light curve is examined, and a mechanism is presented to explain those Cepheids with two secondary features on their light curves. This mechanism is shown to be consistent with the Hertzsprung sequence only if the evolutionary mass-luminosity law is used.

Karp, A. H.↗

Self-pressurization of a spherical liquid hydrogen storage tank in a microgravity environment

Thermal stratification and self-pressurization of partially filled liquid hydrogen (LH2) storage tanks under microgravity condition is studied theoretically. A spherical tank is subjected to a uniform and constant wall heat flux. It is assumed that a vapor bubble is located in the tank center such that the liquid-vapor interface and tank wall form two concentric spheres. This vapor bubble represents an idealized configuration of a wetting fluid in microgravity conditions. Dimensionless mass and energy conservation equations for both vapor and liquid regions are numerically solved. Coordinate transformation is used to capture the interface location which changes due to liquid thermal expansion, vapor compression, and mass transfer at liquid-vapor interface. The effects of tank size, liquid fill level, and wall heat flux on the pressure rise and thermal stratification are studied. Liquid thermal expansion tends to cause vapor condensation and wall heat flux tends to cause liquid evaporation at the interface. The combined effects determine the direction of mass transfer at the interface. Liquid superheat increases with increasing wall heat flux and liquid fill level and approaches an asymptotic value.

Lin, C. S.↗

Self-pressurization of a spherical liquid hydrogen storage tank in a microgravity environment

Thermal stratification and self-pressurization of partially filled liquid hydrogen (LH2) storage tanks under microgravity condition is studied theoretically. A spherical tank is subjected to a uniform and constant wall heat flux. It is assumed that a vapor bubble is located in the tank center such that the liquid-vapor interface and tank wall form two concentric spheres. This vapor bubble represents an idealized configuration of a wetting fluid in microgravity conditions. Dimensionless mass and energy conservation equations for both vapor and liquid regions are numerically solved. Coordinate transformation is used to capture the interface location which changes due to liquid thermal expansion, vapor compression, and mass transfer at liquid-vapor interface. The effects of tank size, liquid fill level, and wall heat flux on the pressure rise and thermal stratification are studied. Liquid thermal expansion tends to cause vapor condensation and wall heat flux tends to cause liquid evaporation at the interface. The combined effects determine the direction of mass transfer at the interface. Liquid superheat increases with increasing wall heat flux and liquid fill level and approaches an asymptotic value.

Lin, C. S.↗

An Overview of the NASA Ames Millimeter-Wave Thermal Launch System

The Millimeter-Wave Thermal Launch System (MTLS) is a beamed-energy propulsion concept being designed at NASA Ames Research Center. This effort is in response to the NASA Office of the Chief Technologist s announcement of the Ride the Light program. Our objective is to produce a design that goes beyond the feasibility analysis level of previous studies and provides a solid foundation for low cost access to space. The MTLS is designed to place a 500 lb payload into Low Earth Orbit (LEO) two times a day. This frequent launch, small payload niche is well suited for the particular advantages and constraints of beamed-energy propulsion, and has the potential to drastically increase access to space by reducing the cost per kilogram of placing payloads into LEO. This paper summarizes the findings of the MTLS study. The chemical rocket engine is in principle a simple device. It acts by releasing the chemical energy stored in propellants such as hydrogen and oxygen through combustion, then converting that thermal energy into kinetic energy by expansion through a nozzle. As such, it is fundamentally limited by the energy released in combustion reactions and the molecular weight of the products of those reactions. The highest performing conventional propellant combination, liquid oxygen and liquid hydrogen, can produce vacuum specific impulses of around 450 seconds. The design space of current launch vehicles (which tend to be large, multi-stage, and expendable) are defined by these limitations. An entirely new approach may be necessary in order to enable future launch vehicles of radically improved capabilities. Beamed-energy propulsion (BEP) is an alternative approach that bypasses the energy limitations of chemical propulsion. Instead of relying on a chemical reaction as the energy source, it is supplied externally via a beam of electromagnetic energy produced on the ground. In the concept examined in the MTLS, this energy is absorbed by a heat exchanger which then transfers the energy to the propellant. This decouples the energy source from the working fluid, vastly expanding the design space. For example, a launch vehicle could use only water as propellant, making it very safe and easy to handle. However, the most commonly proposed way to take advantage of this decoupling is to use pure hydrogen as the working fluid, which enables specific impulses of around 800 seconds1 if the heat exchanger material can operate at 2200 K. With such a significantly increased Isp, it may be possible to build single-stage to orbit vehicles, with enough mass margins left over to permit lower cost fabrication techniques.

Murakami, David↗

The effect of suprathermal protons on the physical conditions in Seyfert galaxy nuclei

Physical conditions in a high-density hydrogen gas heated and ionized by suprathermal protons are investigated, and the results are applied to the gas in the nuclear region of Seyfert galaxies. The gas is assumed to be optically thick to Lyman and Balmer line radiation. Mechanisms by which the radiation from the gas can balance the heating by the fast protons are investigated, and minimum values for the mass of gas are estimated. Under certain conditions, the suprathermal atoms themselves can cool the ambient gas by rescattering the line radiation into the optically thin region in the wings of the line. This mechanism, optical reverberation, can enhance the broad component of the hydrogen lines produced by inelastic atomic collisions and yield line widths consistent with those observed in Seyfert and quasar spectra. If this mechanism is important, the Lyman decrement can depend strongly on the temperature and density of the ambient hydrogen. The possibility is discussed of achieving dynamic equilibrium of the ambient gas by balancing the momentum transfer from the suprathermals with gravitational attraction of a massive central source.

Ptak, R.↗

Ablation of carbonaceous materials in a hydrogen-helium arc-jet flow

The stagnation-point ablation rates of a graphite, a carbon-carbon composite, and four carbon-phenolic materials are measured in an arc-jet wind tunnel with a 50 percent hydrogen-50 percent helium mixture as the test gas. Flow environments are determined through measurements of static and impact pressures, heat-transfer rates to a calorimeter, and radiation spectra, and through numerical calculation of the flow through the wind tunnel, spectra, and heat-transfer rates. The environments so determined are: impact pressure approximately equal to 3 atm, Mach number approximately equal to 2.1, convective heat-transfer rate approximately equal to 14 kW/sq cm, and radiative heat-transfer rate approximately equal to 7 kW/sq cm in the absence of ablation. Ablation rates are determined from the measured rates of mass loss and recession of the ablation specimens. Compared with the predicted ablation rates obtained by running RASLE and CMA codes, the measured rates are higher by about 15 percent for all tested materials.

Park, C.↗

Propagation of Interplanetary Disturbances in the Outer Heliosphere

Contents include the following: 1. We have developed a one-dimensional, spherically symmetric, multi-fluid MHD model that includes solar wind protons and electrons, pickup ions, and interstellar neutral hydrogen. This model advances the existing solar wind models for the outer heliosphere in two important ways: one is that it distinguishes solar wind protons from pickup ions, and the other is that it allows for energy transfer from pickup ions to the solar wind protons. Model results compare favorably with the Voyager 2 observations. 2. 2. Solar wind slowdown and interstellar neutral density. The solar wind in the outer heliosphere is fundamentally different from that in the inner heliosphere since the effects of interstellar neutrals become significant. 3. ICME propagation from the inner to outer heliosphere. Large coronal mass ejections (CMEs) have major effects on the structure of the solar wind and the heliosphere. The plasma and magnetic field can be compressed ahead of interplanetary CMEs. 4. During the current solar cycle (Cycle 23), several major CMEs associated with solar flares produced large transient shocks which were observed by widely-separated spacecraft such as Wind at Earth and Voyager 2 beyond 60 AU. Using data from these spacecraft, we use the multi-fluid model to investigate shock propagation and interaction in the heliosphere. Specifically, we studied the Bastille Day 2000, April 2001 and Halloween 2003 events. 5. Statistical properties of the solar wind in the outer heliosphere. In a collaboration with L.F. Burlaga of GSFC, it is shown that the basic statistical properties of the solar wind in the outer heliosphere can be well produced by our model. We studied the large-scale heliospheric magnetic field strength fluctuations as a function of distance from the Sun during the declining phase of a solar cycle, using our numerical model with observations made at 1 AU during 1995 as input. 6. Radial heliospheric magnetic field events. The heliospheric magnetic field (HMF) direction, on average, conforms well to the Parker spiral.

Wang, Chi↗

Dynamic modelling and control strategy of a temperature-driven metal hydride cooling system for buildings

A temperature-driven coupled metal hydride (MH) based thermal energy storage (TES) system can allow to shave and shift the peak energy demand in buildings. The high energy density and long-term (seasonal) energy storage capability are its major advantages over other energy storage methods. The dynamic nature of the MH operation, however, requires controlled hydrogen transfer between the coupled MHs at a rate needed to meet the building's transient load. While temperature-driven MH systems are studied in the literature, their application in buildings and control are scarcely reported. Here, this paper presents a control-based dynamic modeling of the temperature-driven coupled MH-TES system for building cooling applications. The dynamic model is developed in MATLAB(R) Simulink environment, considering the thermodynamic and kinetic behaviors of the MH systems. Based on a preliminary analysis of a property database of over 337 hydrides, we select around 1600 MH pairs suitable for building cooling applications. Each of these MH pairs is studied for their performance using the dynamic model, and among all, Zr 0.76 Ti 0.24 Ni 1.16 Mn 0.63 V 0.14 Fe 0.18 -Ti 0.85 Zr 0.15 Cr 1.2 Mn 0.8 MH pair showed fast dynamics along with high coefficient of performance (COP) of 0.71. A parametric investigation is performed on this MH pair to understand the effect of operating temperatures. Finally, three proportional-integral (PI) feedback controllers are investigated to regulate the temperature, pressure and mass exchange between the coupled MH pairs. The developed PI controller is sufficiently capable of rejecting the signal noise from the hydrogen flow and internal heat exchange processes with root mean square error of 5.78 W between reference and actual cooling load.

08 HYDROGEN↗

Atmospheric Mining in the Outer Solar System: Aerospacecraft Analysis, Propulsion, and Resource Capturing Implications

Atmospheric mining in the outer solar system has been investigated as a means of fuel production for high energy propulsion and power. Fusion fuels such as Helium 3 (3He) and deuterium can be wrested from the atmospheres of Uranus and Neptune and either returned to Earth or used in-situ for energy production. Helium 3 and deuterium were the primary gases of interest with hydrogen being the primary propellant for nuclear thermal solid core and gas core rocket-based atmospheric flight. A series of analyses were undertaken to investigate resource capturing aspects of atmospheric mining in the outer solar system. This included the gas capturing rate, storage options, and different methods of direct use of the captured gases. While capturing 3He, large amounts of hydrogen and 4He are produced. With these two additional gases, the potential for fueling small and large fleets of additional exploration and exploitation vehicles exists. Analyses of orbital transfer vehicles (OTVs), landers, and in-situ resource utilization (ISRU) mining factories are included. Preliminary observations are presented on near-optimal selections of moon base orbital locations, OTV power levels, and OTV and lander rendezvous points. Aerospacecraft with closed cycle gas core propulsion are used to capture the 3He and deuterium from the outer planet atmospheres. Additional analyses of aerospacecraft sizing led to important results, reducing the overall mining system mass by many thousands of metric tons. Earlier analyses had focused on small aerospacecraft payloads. Important influences on mining time in the atmosphere were also analyzed and will be presented.

In Situ Resource Utilization↗

Fast Track NTR Systems Assessment for NASA's First Lunar Outpost Scenario

Integrated systems and mission study results are presented which quantify the rationale and benefits for developing and using nuclear thermal rocket (NTR) technology for returning humans to the moon in the early 2000's. At present, the Exploration Program Office (ExPO) is considering chemical propulsion for its 'First Lunar Outpost' (FLO) mission, and NTR propulsion for the more demanding Mars missions to follow. The use of an NTR-based lunar transfer stage, capable of evolving to Mars mission applications, could result in an accelerated schedule, reduced cost approach to moon/Mars exploration. Lunar mission applications would also provide valuable operational experience and serve as a 'proving ground' for NTR engine and stage technologies. In terms of performance benefits, studies indicate that an expendable NTR stage powered by two 50 klbf engines can deliver approximately 96 metric tons (t) to trans-lunar injection (TLI) conditions for an initial mass in low earth orbit (IMLEO) of approximately 199 t compared to 250 t for a cryogenic chemical TLI stage. The NTR stage liquid hydrogen (LH2) tank has a 10 m diameter, 14.8 m length, and 68 t LH2 capacity. The NTR utilizes a 'graphite' fuel form consisting of coated UC2 particles in a graphite substrate, and has a specific impulse capability of approximately 870 s, and an engine thrust-to-weight ratio of approximately 4.8. The NTR stage and its piloted FLO lander has a total length of approximately 38 m and can be launched by a single Saturn V-derived heavy lift launch vehicle (HLLV) in the 200 to 250 t-class range. The paper summarizes NASA's First Lunar Outpost scenario, describes characteristics for representative engine/stage configurations, and examines the impact on engine selection and vehicle design resulting from a consideration of alternative NTR fuel forms and lunar mission profiles.

Borowski, Stanley K.↗

Robust Exploration and Commercial Missions to the Moon Using Nuclear Thermal Rocket Propulsion and Lunar Liquid Oxygen Derived from FeO-Rich Pyroclasitc Deposits

The nuclear thermal rocket (NTR) has frequently been identified as a key space asset required for the human exploration of Mars. This proven technology can also provide the affordable access through cislunar space necessary for commercial development and sustained human presence on the Moon. It is a demonstrated technology capable of generating both high thrust and high specific impulse (I(sub sp) approx. 900 s) twice that of today's best chemical rockets. Nuclear lunar transfer vehicles-consisting of a propulsion stage using three approx. 16.5-klb(sub f) small nuclear rocket engines (SNREs), an in-line propellant tank, plus the payload-are reusable, enabling a variety of lunar missions. These include cargo delivery and crewed lunar landing missions. Even weeklong ''tourism'' missions carrying passengers into lunar orbit for a day of sightseeing and picture taking are possible. The NTR can play an important role in the next phase of lunar exploration and development by providing a robust in-space lunar transportation system (LTS) that can allow initial outposts to evolve into settlements supported by a variety of commercial activities such as in-situ propellant production used to supply strategically located propellant depots and transportation nodes. The use of lunar liquid oxygen (LLO2) derived from iron oxide (FeO)-rich volcanic glass beads, found in numerous pyroclastic deposits on the Moon, can significantly reduce the launch mass requirements from Earth by enabling reusable, surface-based lunar landing vehicles (LLVs)that use liquid oxygen and hydrogen (LO2/LH2) chemical rocket engines. Afterwards, a LO2/LH2 propellant depot can be established in lunar equatorial orbit to supply the LTS. At this point a modified version of the conventional NTR-called the LO2-augmented NTR, or LANTR-is introduced into the LTS allowing bipropellant operation and leveraging the mission benefits of refueling with lunar-derived propellants for Earth return. The bipropellant LANTR engine utilizes the large divergent section of its nozzle as an ''afterburner'' into which oxygen is injected and supersonically combusted with nuclear preheated hydrogen emerging from the engine's choked sonic throat-essentially ''scramjet propulsion in reverse.'' By varying the oxygen-to-hydrogen mixture ratio, LANTR engines can operate over a range of thrust and I(sub sp) values while the reactor core power level remains relatively constant. A LANTR-based LTS offers unique mission capabilities including short-transit-time crewed cargo transports. Even a ''commuter'' shuttle service may be possible allowing ''one-way'' trip times to and from the Moon on the order of 36 hours or less. If only 1% of the extracted LLO2 propellant from identified resource sites were available for use in lunar orbit, such a supply could support daily commuter flights to the Moon for many thousands of years! This report outlines an evolutionary architecture and examines a variety of mission types and transfer vehicle designs, along with the increasing demands on LLO2 production as mission complexity and velocity change delta V requirements increase. A comparison of vehicle features and engine operating characteristics, for both NTR and LANTR engines, is also provided along with a discussion of the propellant production and mining requirements associated with using FeO-rich volcanic glass as source material.

rocket↗

Simulation of Hydrogen Flow in a Nuclear-Thermal Propulsion Reactor Subsystem: Conjugate Heat Transfer in Surrogate Fuel Elements and Flow Through the Dome Inlet to the Fuel Elements

NASA is performing research related to a Nuclear-Thermal Propulsion (NTP) engine as a step toward future manned missions to Mars. BWX Technologies (BWXT), in conjunction with NASA, is developing the reactor subsystem for that NTP engine design. As a subset of the reactor subsystem, the fuel elements have continued to evolve in design, as well. A set of experiments within the Nuclear Thermal Reactor Element Environmental Simulator at NASA Marshall has been developed to compliment that design process, including a series of surrogate fuel elements. Before the experiments of each surrogate can be completed, they must be deemed safe using structural analysis, which itself requires thermal and conjugate heat transfer analyses of the articles. Therefore, conjugate heat transfer simulations of the hydrogen flow through the test article fuel element surrogates were developed to provide estimates of heating, as well as to provide assessments of the fluid flow through the elements. The set of simulations involved not only the separate test conditions, but also a sensitivity study to estimate the effect of physical parameter uncertainty on the selected quantities of interest. Additionally, the fluid flow through the fore section inner plenum dome to the entrances of the fuel elements, another section of the reactor subsystem still under active development, was simulated and analyzed. The simulations show the extent of non-uniformity in the mass flow distribution across the dome outlets. Furthermore, additional analyses estimate the effects of required flow blockages on the potential development of flow dynamics. These analyses were used in the design cycle to make improvements to the reactor subsystem design.

Kalen E. Braman↗

Low Temperature Water-Gas Shift: Enhancing Stability through Optimizing Rb Loading on Pt/ZrO 2

Recent studies have shown that appropriate levels of alkali promotion can significantly improve the rate of low-temperature water gas shift (LT-WGS) on a range of catalysts. At sufficient loadings, the alkali metal can weaken the formate C–H bond and promote formate dehydrogenation, which is the proposed rate determining step in the formate associative mechanism. In a continuation of these studies, the effect of Rb promotion on Pt/ZrO 2 is examined herein. Pt/ZrO 2 catalysts were prepared with several different Rb loadings and characterized using temperature programmed reduction mass spectrometry (TPR-MS), temperature programmed desorption (TPD), diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), an X-ray absorption near edge spectroscopy (XANES) difference procedure, extended X-ray absorption fine structure spectroscopy (EXAFS) fitting, TPR-EXAFS/XANES, and reactor testing. At loadings of 2.79% Rb or higher, a significant shift was seen in the formate ν(CH) band. The results showed that a Rb loading of 4.65%, significantly improves the rate of formate decomposition in the presence of steam via weakening the formate C–H bond. However, excessive rubidium loading led to the increase in stability of a second intermediate, carbonate and inhibited hydrogen transfer reactions on Pt through surface blocking and accelerated agglomeration during catalyst activation. Optimal catalytic performance was achieved with loadings in the range of 0.55–0.93% Rb, where the catalyst maintained high activity and exhibited higher stability in comparison with the unpromoted catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low power pulsed MPD thruster system analysis and applications

Pulsed MPD thruster systems were analyzed for application to solar-electric orbit transfer vehicles at power levels ranging from 10 to 40 kW. Potential system level benefits of pulsed propulsion technology include ease of power scaling without thruster performance changes, improved transportability from low power flight experiments to operational systems, and reduced ground qualification costs. Required pulsed propulsion system components include a pulsed applied-field MPD thruster, a pulse-forming network, a charge control unit, a cathode heater supply, and high speed valves. Mass estimates were obtained for each propulsion subsystem and spacecraft component. Results indicate that for payloads of 1000 and 2000 kg, pulsed MPD thrusters can reduce launch mass by between 1000 and 2500 kg relative to hydrogen arcjets, reducing launch vehicle class and launch cost. While the achievable mass savings depends on the trip time allowed for the mission, cases are shown in which the launch vehicle required for a mission is decreased from an Atlas IIAS to an Atlas I or Delta 7920.

Myers, Roger M.↗

Exergy Efficiency of Interplanetary Transfer Vehicles

In order to optimize systems, systems engineers require some sort of measure with which to compare vastly different system components. One such measure is system exergy, or the usable system work. Exergy balance analysis models provide a comparison of different system configurations, allowing systems engineers to compare different systems configuration options. This paper presents the exergy efficiency of several Mars transportation system configurations, using data on the interplanetary trajectory, engine performance, and vehicle mass. The importance of the starting and final parking orbits is addressed in the analysis, as well as intermediate hyperbolic escape and entry orbits within Earth and Mars' spheres of influence (SOIs). Propulsion systems analyzed include low-enriched uranium (LEU) nuclear thermal propulsion (NTP), high-enriched uranium (HEU) NTP, LEU methane (CH4) NTP, and liquid oxygen (LOX)/liquid hydrogen (LH2) chemical propulsion.

Owen, Sean T.↗

Exergy Efficiency of Interplanetary Transfer Vehicles

In order to optimize systems, systems engineers require some sort of measure with which to compare vastly different system components. One such measure is system exergy, or the usable system work. Exergy balance analysis models provide a comparison of different system configurations, allowing systems engineers to compare different systems configuration options. This paper presents the exergy efficiency of several Mars transportation system configurations, using data on the interplanetary trajectory, engine performance, and vehicle mass. The importance of the starting and final parking orbits is addressed in the analysis, as well as intermediate hyperbolic escape and entry orbits within Earth and Mars' spheres of influence (SOIs). Propulsion systems analyzed include low-enriched uranium (LEU) nuclear thermal propulsion (NTP), high-enriched uranium (HEU) NTP, LEU methane (CH4) NTP, and liquid oxygen (LOX)/liquid hydrogen (LH2) chemical propulsion.

Owen, Sean T.↗

Exergy Efficiency of Interplanetary Transfer Vehicles

In order to optimize systems, systems engineers require some sort of measure with which to compare vastly different system components. One such measure is system exergy, or the usable system work. Exergy balance analysis models provide a comparison of different system configurations, allowing systems engineers to compare different systems configuration options. This paper presents the exergy efficiency of several Mars transportation system configurations, using data on the interplanetary trajectory, engine performance, and vehicle mass. The importance of the starting and final parking orbits is addressed in the analysis, as well as intermediate hyperbolic escape and entry orbits within Earth and Mars' spheres of influence (SOIs). Propulsion systems analyzed include low-enriched uranium (LEU) nuclear thermal propulsion (NTP), high-enriched uranium (HEU) NTP, LEU methane (CH4) NTP, and liquid oxygen (LOX)/liquid hydrogen (LH2) chemical propulsion.

Owen, Sean T.↗

Interaction of Methane with Calcium Ferrite in the Chemical Looping Partial Oxidation Application: Experimental and DFT Study

In this study, experimental studies using mass spectroscopy, thermogravimetric analysis, in situ X-ray diffraction (XRD), and theoretical density functional theory calculations were carried out to investigate the mechanism of methane partial oxidation over a CaFe 2 O 4 oxygen carrier. The XRD analysis revealed the formation of the calcium ferrite phases during methane reduction occurred in the sequence CaFe 2 O 4 →CaFe 3 O 5 + Ca 2 Fe 2 O 5 →FeO + Fe + CaO→Fe + CaO. Each of these phases was modeled using periodic density functional theory to study the activity of these phases for the reactivity with CH 4 , CO, and H 2 along with the adsorbed surface species to help elucidate the effect that phase changes during reduction have on the chemical looping products CO and H 2 . Mass spectroscopic analysis revealed the formation of H 2 O and CO 2 occurred prior to the formation of CO and H 2 , and these products may be due to the removal of lattice oxygen bound in the discrete primary phase, which contributes to a small portion (~16%) of the total transferable oxygen in the solid. The density functional theory (DFT) results suggest that the gaseous CO and H 2 are not thermodynamically favorable to react with the Ca 2 Fe 2 O 5 where the release of CO and H 2 led to an increase in selectivity for these products. The DFT results suggest that some of the adsorbed atomic hydrogen combined to form adsorbed H 2 and then gaseous H 2 on the CaFe 2 O 4 surface, while the carbon deposition and some adsorbed atomic hydrogen react to form the CaFe 3 O 5 and Ca 2 Fe 2 O 5 phases simultaneously. DFT simulations suggest that both the gaseous H 2 and adsorbed atomic H are less thermodynamically favorable to drive the deep reduction of Ca 2 Fe 2 O 5 to CaO and Fe0. The deep reduction of the calcium ferrite therefore favors the generation of syngas products (CO and H 2 ) through mechanisms of methane dehydrogenation and selective oxidation of carbon to CO. The significant difference in mechanisms for partial oxidation of methane to syngas with the CaFe 2 O 4 carrier can be correlated to the differences in the oxide phases present during the reduction process, concentration of oxygen species, and bonding in the lattice structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗