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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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Aquifer-Scale Observations of Iron Redox Transformations in Arsenic-Impacted Environments to Predict
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Metal–Ligand Redox Cooperativity in Cerium Amine-/Amido-Phenolate-Type Complexes
Not provided.
The H•/H– Redox Couple and Absolute Hydration Energy of H–
A supermolecule-continuum approach with water clusters up to n = 16 H2O molecules has been used to predict the absolute hydration free energies at 298 K ($\Delta$G hyd ) of both hydrogen (H•) and hydride (H - ) to be 4.6 and -78 ± 2 kcal/mol, respectively. These values are combined with a high accuracy prediction of the gas phase electron affinity ($\Delta$G gas,298K = -16.9 kcal/mol) to determine the aqueous electron affinity of H• of 99.5 ± 2 kcal/mol, which yields a reduction potential for H• vs SHE of -0.03 ± 0.15 V. This value is in agreement within 0.2 V with most estimates obtained using a wide variety of approaches. The results of this study can be used to improve the absolute hydricity scale in water which provides additional insights into how a putative hydride interacts with solvent, but do not change the ability to predict the relative reactivity of two species using relative hydricity scales.
Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen–Crown Complexes
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