Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

Johnson, Samantha I.; Heins, Spencer P.; Klug, Christina M.; Wiedner, Eric S.; Bullock, R. Morris; Raugei, Simone

doi:10.1039/c9cc01249d

Title: Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

Journal Article · Mon Apr 08 00:00:00 EDT 2019 · ChemComm

DOI:https://doi.org/10.1039/c9cc01249d· OSTI ID:1542624

^[1]; Heins, Spencer P. ^[1]; Klug, Christina M. ^[1];

^[1];

^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

In this work, oxidation of NH₃ to N₂ by pentapyridyl metal complexes via hydrogen atom abstraction was investigated computationally. Quantum chemical analysis reveals insights on orbital symmetry requirements for efficient NH₃ oxidation. The most promising complex, [(PY5)Mo(NH₃)]²⁺, was studied experimentally. It shows conversion of NH₃ to N₂ upon treatment with 2,4,6-tri-tert-butylphenoxyl radical.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1542624

Alternate ID(s):: OSTI ID: 1506718

Journal Information:: ChemComm, Vol. 55, Issue 35; ISSN 1359-7345

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Triple hydrogen atom abstraction from Mn–NH 3 complexes results in cyclophosphazenium cations Cook, Brian J.; Johnson, Samantha I.; Chambers, Geoffrey M. Chemical Communications, Vol. 55, Issue 93 https://doi.org/10.1039/c9cc06915a	journal	January 2019

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