Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3-5 eV
Dawid Faron , Piotr Skurski , Iwona Anusiewicz
AbstractThe existence and stabilities of various neutral metal oxides of formula MON and MON2 (M = Fe, Co, Ni; N = Li, Na) and their corresponding cations MON+ andMON2 + are predicted using density functional theory (B3LYP) with the 6-311 + G(d) basis set. Ab initio calculations carried out at the CCSD(T)/6-311 + G(3df) level of theory reveal that the ionization potentials (IPs) of the oxides MO decrease by ca. 3–5 eV upon functionalization with N to give either MON or MON2. The influences of the chemical constitution and local spin magnetic moment (on the transition metal atom) of the oxide or cation on its IP are presented and discussed.
|Journal series||Journal of Molecular Modeling, ISSN 1610-2940, e-ISSN 0948-5023, (A 20 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||mixed oxides, superalkalis, strong reducers, transitionmetal oxides|
|License||Other; published final; ; with publication|
|Score|| = 20.0, 28-02-2019, ArticleFromJournal|
= 25.0, 28-02-2019, ArticleFromJournal
|Publication indicators||: 2017 = 1.507 (2) - 2017=1.539 (5)|
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