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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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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electrocatalytic Hydrogen Production by [Ni(7PPh2NH)2]2+: Removing the Distinction Between Endo- and Exo- Protonation Sites

A new Ni(II) complex, [Ni(7PPh2NH)2]2+ (7PPh2NH = 3,6-triphenyl-1-aza-3,6-diphosphacycloheptane) has been synthesized, and its electrochemical properties are reported. The 7PPh2NH ligand features an NH, ensuring properly positioned protonated amine groups (N–H+) for electrocatalysis, regardless of whether protonation occurs exo- or endo- to the metal center. The compound is an electrocatalyst for H2 production in the presence of organic acids (pKa range 10–13 in CH3CN) with turnover frequencies ranging from 160–770 s-1 at overpotentials between 320–470 mV, as measured at the half peak potential of the catalytic wave. In stark contrast to [Ni(PR2NR'2)2]2+ and other [Ni(7PPh2NR')]2+ complexes, catalytic turnover frequencies for H2 production by [Ni(7PPh2NH)2]2+ do not show catalytic rate enhancement upon the addition of H2O. This finding supports the assertion that [Ni(7PPh2NH)2]2+ eliminates the distinction between the endo- and exo-protonation isomers. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

nickel phosphine, electrocatalyst, proton movement↗
DOE OSTI2022

Metal-Coordinated Phthalocyanines as Platform Molecules for Understanding Isolated Metal Sites in the Electrochemical Reduction of CO 2

Single-atom catalysts (SACs) of non-precious transition metals (TMs) often show unique electrochemical performance, including the electrochemical carbon dioxide reduction reaction (CO 2 RR). However, the inhomogeneity in their structures makes it difficult to directly compare SACs of different TM for their CO 2 RR activity, selectivity, and reaction mechanisms. Here, the comparison of isolated TMs (Fe, Co, Ni, Cu, and Zn) is systematically investigated using a series of crystalline molecular catalysts, namely TM-coordinated phthalocyanines (TMPcs), to directly compare the intrinsic role of the TMs with identical local coordination environments on the CO 2 RR performance. The combined experimental measurements, in situ characterization, and density functional theory calculations of TM-Pc catalysts reveal a TM dependent CO 2 RR activity and selectivity, with the free energy difference of ΔG(*HOCO) - ΔG(*CO) being identified as a descriptor for predicting the CO 2 RR performance.

25 ENERGY STORAGE↗
DOE OSTI2016

Supported Tetrahedral Oxo-Sn Catalyst: Single Site, Two Modes of Catalysis

We reported mild calcination in ozone of a (POSS)-Sn- (POSS) complex grafted on silica generated a heterogenized catalyst that mostly retained the tetrahedral coordination of its homogeneous precursor, as evidenced by spectroscopic characterizations using EXAFS, NMR, UV–vis, and DRIFT. The Sn centers are accessible and uniform and can be quantified by stoichiometric pyridine poisoning. This Sn-catalyst is active in hydride transfer reactions as a typical solid Lewis acid. However, the Sn centers can also create Brønsted acidity with alcohol by binding the alcohol strongly as alkoxide and transferring the hydroxyl H to the neighboring Sn–O–Si bond. The resulting acidic silanol is active in epoxide ring opening and acetalization reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗