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

Abstract

The 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.
Author Dawid Faron (FCh / DTCh / LQCh)
Dawid Faron,,
- Laboratory of Quantum Chemistry
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
, Iwona Anusiewicz (FCh / DTCh / LQCh)
Iwona Anusiewicz,,
- Laboratory of Quantum Chemistry
Journal seriesJournal of Molecular Modeling, ISSN 1610-2940, e-ISSN 0948-5023, (A 20 pkt)
Issue year2019
Vol25
No1
Pages1-11
Publication size in sheets0.5
Keywords in Englishmixed oxides, superalkalis, strong reducers, transitionmetal oxides
ASJC Classification1604 Inorganic Chemistry; 1703 Computational Theory and Mathematics; 1605 Organic Chemistry; 1606 Physical and Theoretical Chemistry; 1706 Computer Science Applications; 1503 Catalysis
DOIDOI:10.1007/s00894-018-3901-7
URL https://doi.org/10.1007/s00894-018-3901-7
Languageen angielski
LicenseOther; published final; Uznanie Autorstwa (CC-BY); with publication
Score (nominal)20
ScoreMinisterial score = 20.0, 24-07-2019, ArticleFromJournal
Publication indicators WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.482; WoS Impact Factor: 2017 = 1.507 (2) - 2017=1.539 (5)
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