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Results for “HYDROGEN”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Selective removal of hydrogen sulfide from simulated biogas streams using sterically hindered amine adsorbents
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The highly selective catalytic hydrogenation of CO[subscript 2] to CO over transition metal nitrides
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Effects of hydrogen isotope type on oxidation rates for trace releases
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Deep mantle hydrogen in the pyrite-type FeO[subscript 2]?FeO[subscript 2]H system
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Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation
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Photochemical hydrogen evolution from cobalt microperoxidase-11
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Effect of radiation damage and water radiolysis on corrosion of FeCrAl alloys in hydrogenated water
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Nuclear microreactors and thermal integration with hydrogen generation processes
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Insights into flashback-to-flameholding transition of hydrogen-rich stratified swirl flames
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Restricted Partition Function Semiclassical Transition State Theory (RPF-SCTST): Applications to Reactions Involving Hydrogen Cyanide, Hydrogen Peroxide, and Formaldehyde Oxide
We demonstrate the efficiency of the numerical calculation of thermal semiclassical transition state theory (SCTST) rates across several representative chemical reactions using the restricted partition function (RPF)─viz a function that depends only on the imaginary action associated with a reaction. Here, we treat the potential energy surfaces (PESs) through fourth order expansions around the saddle point and integrate the Hamiltonian up to second order in employing vibrational perturbation theory. We apply this formalism to uni- and bimolecular reactions with different─though relatively high─barrier heights to uncover the influence of the barrier properties, minimal energies, and separability of the rotational motion on rate constants and tunneling corrections. Although all modes are coupled within the RPF, we found in our numerical examples that the rotational component in the absence of significant rotational distortions can be separated from the vibrational contributions. Moreover, a classical treatment of the rotational contribution is adequate over the temperature range from approximately 100 to 1000 K. We also found that the choice of DFT basis set can lead to variations in rate constants of up to an order of magnitude. Lastly, different schemes for counting eligible energy levels result in rate constants that differ by no more than a factor of 2, with the remaining discrepancies attributed to the treatment of near-convergent levels in perturbation theory.