8 research outputs found
Alkali Ion Incorporation into V<sub>2</sub>O<sub>5</sub>: a Noncovalent Interactions Analysis
Understanding the interaction of
alkali metals with layered materials
like vanadia is important for a range of technological applications
such as energy storage and heterogeneous catalysis. Here we used the
NCI (noncovalent interactions) index to analyze the nature of the
chemical bonding between inserted alkali atoms (Li, Na, and K) and
vanadia. We found that alkali atoms ionize in bulk vanadia making
directional ionic bonds with neighboring oxygen atoms, whereas the
dispersive interactions between vanadia layers remain unmodified by
the presence of alkali ions. Interestingly, we show how the NCI analysis
discriminates among the different vanadium–oxygen types of
bond, capturing even finer interactions involving reduced vanadium
sites or ring stabilization. In addition, we explored dynamic effects,
concluding that the directionality of all interactions is preserved
at 500 K