The cycle performance of Li–O2 batteries is significantly enhanced by using a PU/SiO2/GF nanocomposite separator, which effectively protects the Li anode from corrosion by soluble oxidative intermediates from the ORR, and the dendritic growth of Li crystals during cycling is also inhibited.
In order to investigate the structure-dependent
correlation strength
and occupation number of 4f electrons in cerium monoarsenide (CeAs)
with the NaCl-type (B1-type) and CsCl-type (B2-type) structures, respectively,
we perform a first principles calculation based on a many-body method
merging density functional theory with dynamical mean-field theory
(DMFT). Calculation results suggest that with the increase of the
lattice constants, the Ce 4f j = 7/2 manifold maintains
the insulating behavior, while the j = 5/2 component
undergoes the insulating → metallic → insulating and
the insulating → metallic transitions, respectively, for B1-type
and B2-type structures. Quasi-particle weights demonstrate that the j = 7/2 manifold is in the weakly correlated regime, and
the j = 5/2 component transforms from the weakly
to moderately correlated state, irrespective of the crystal structure.
Ce 4f electrons transform from a slight itinerant state into a localized
state for the B1-type structure. A structure-dependent phase diagram
of the occupation number suggests that the occupation numbers of individual
4f
n
(n = 0, 1, 2, 3)
configurations and Ce 4f electrons (n
f) could be modulated in terms of the crystal structure and/or the
lattice constant.
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