Catal. Sci. Technol., 2023, 13,5689-5701
DOI: 10.1039/D3CY00392B, Paper
DOI: 10.1039/D3CY00392B, Paper
Fernan Saiz, Leonardo Bernasconi
We study the oxidation of mononuclear Fe(II) centers in MOF-74 in the presence of nitric oxide, nitrogen dioxide, nitrous oxide, dinitrous dioxide, oxygen, ozone, and hydrogen peroxide using static density-functional theory calculations and ab initio molecular dynamics simulations.
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We study the oxidation of mononuclear Fe(II) centers in MOF-74 in the presence of nitric oxide, nitrogen dioxide, nitrous oxide, dinitrous dioxide, oxygen, ozone, and hydrogen peroxide using static density-functional theory calculations and ab initio molecular dynamics simulations.
The content of this RSS Feed (c) The Royal Society of Chemistry