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The Hydrogen Macro System Model (MSM) is a simulation tool that links existing and emerging hydrogen-related models to perform rapid, cross-cutting analysis. It allows analysis of the economics, primary energy-source requirements, and emissions of hydrogen production and delivery pathways.
This user guide describes the macro system model (MSM). The MSM has been designed to allow users to analyze the financial, environmental, transitional, geographical, and R&D issues associated with the transition to a hydrogen economy. Basic end users can use the MSM to answer cross-cutting questions that were previously difficult to answer in a consistent and timely manner due to variousassumptions and methodologies among different models.
Both electron-rich and electron-poor perovskite oxides have been used in solid oxide cell applications as electrode and electrolyte materials. The rich oxygen defect chemistry and its coupling to temperature, hydrogen-steam or oxygen-steam gas pressure, or to the applied potentials creates enormous complexities for modeling performance and degradation of the materials. Herein, density functional theory-based thermodynamic modeling was carried out to describe the defect chemistry and transport properties of the proton-conducting electrolyte BaZr1-xYxO3-δ (x≤0.1) and of the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr). The defect thermodynamics of intrinsic point defects and the hydrogen-related defect reactions were solved in integrated defect models and further used to predict the Brouwer diagram and the transport properties of the functional perovskites. For the electron-poor electrolytes BaZr0.9Y0.1O3-δ, the developed model has been used to describe the experimental transport properties in the SOC operating conditions. Specifically, the roles played by the acceptor-bound holes and the intrinsic and hydrogen point defects upon the conductivities of holes, protons, and oxygen vacancies under the hydrogen-rich and oxygen-rich conditions at various humidity levels were demonstrated. A defect modeling tool was also developed for the triple-conducting perovskite (La,Ba)(Fe,M)O3-δ (M=Y and Zr) to examine magnetic effects and hydride defects in defect equilibria.
In this paper, we have measured the low-frequency 1/f noise of Si 0.55 Ge 0.45 pMOSFETs with a Si capping layer and SiO 2 /HfO 2 /TiN gate stack as a function of frequency, gate voltage, and temperature (100-440 K). The magnitude of the excess drain voltage noise power spectral density (Svd) is unaffected by negative-bias-temperature stress (NBTS) for temperatures below ~250 K, but increases significantly at higher temperatures. The noise is described well by the Dutta-Horn model before and after NBTS. The noise at higher measuring temperatures is attributed primarily to oxygen-vacancy and hydrogen-related defects in the SiO 2 and HfO 2 layers. Finally, at lower measuring temperatures, the noise also appears to be affected strongly by hydrogen-dopant interactions in the SiGe layer of the device.
A quantitative model for charge accumulation in an undergate dielectric during tunneling electron injection from a gate according to the Fowler–Nordheim mechanism is developed. The model takes into account electron and hole capture at hydrogen-free and hydrogen-related traps as well as the generation of surface states during the interaction of holes with hydrogen-related centers. The experimental dependences of the threshold voltage shift and gate voltage shift of n- and p-channel MOS (metal–oxide–semiconductor) transistors on the injected charge in the constant current mode are analyzed based on the model.
Liquid organic hydrogen carriers such as alcohols and polyols are a high-capacity means of transporting and reversibly storing hydrogen that demands effective catalysts to drive the (de)hydrogenation reactions under mild conditions. We employed a combined theory/experiment approach to develop MOF-74 catalysts for alcohol dehydrogenation and examine the performance of the open metal sites (OMS), which have properties analogous to the active sites in high-performance single-site catalysts and homogeneous catalysts. Methanol dehydrogenation was used as a model reaction system for assessing the performance of five monometallic M-MOF-74 variants (M = Co, Cu, Mg, Mn, Ni). Co-MOF-74 and Ni-MOF-74 give the highest H 2 productivity. However, Ni-MOF-74 is unstable under reaction conditions and forms metallic nickel particles. To improve catalyst activity and stability, bimetallic (NixMg 1-x )-MOF-74 catalysts were developed that stabilize the Ni OMS and promote the dehydrogenation reaction. An optimal composition exists at (Ni 0.32 Mg 0.68 )-MOF-74 that gives the greatest H2 productivity, up to 203 mL gcat -1 min -1 at 300 °C, and maintains 100% selectivity to CO and H 2 between 225–275 °C. The optimized catalyst is also active for the dehydrogenation of other alcohols. DFT calculations reveal that synergistic interactions between the open metal site and the organic linker lead to lower reaction barriers in the MOF catalysts compared to the open metal site alone. This work expands the suite of hydrogen-related reactions catalyzed by MOF-74 which includes recent work on hydroformulation and our earlier reports of aryl-ether hydrogenolysis. Moreover, it highlights the use of bimetallic frameworks as an effective strategy for stabilizing a high density of catalytically active open metal sites.
The hydrogen oxidation chemistry constitutes the foundation of the kinetics of all carbon- and hydrogen-containing fuels. The validation of rate constants of hydrogen-related reactions can be complicated by uncertainties associated with experimental data caused by the high reactivity and diffusivity of hydrogen.Here, accurate experimental data on flame propagation and extinction were determined for premixed and non-premixed hydrogen flames at pressures between p = 1 and 7 atm. The experiments were designed to sensitize the three-body H + O 2 + M → HO 2 + M reaction, whose rate is subject to notable uncertainty. This was achieved by increasing the pressure and by adding to the reactants H 2 O and CO 2 whose collision efficiencies are high compared to other species. In the present study, directly measured flame properties were compared against computed ones, in order to eliminate uncertainties associated with extrapolations, as is the case for laminar flame speeds. The measured extinction strain rates exhibit both a positive and negative dependence on pressure with and without weighting with the density, and this non-monotonic behavior is caused by the competition between the H + O 2 → O + OH and H + O 2 + M → HO 2 + M reactions as well as HO 2 kinetic pathways as pressure increases. The various kinetic models considered in this investigation did not reproduce equally well the non-premixed flame extinction data with added H 2 O. Yet, the predicted extinction strain rates were consistent between the various models in the case of added CO 2 . Finally, it was shown that the formulation of binary diffusion coefficient pairs including H–N 2 and H 2 –N 2 has a first order effect on the prediction of extinction strain rates of non-premixed H 2 flames.