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How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study

We studied computationally
the effects of TeO defects on the distribution
of reduced centers, V4+, in the MoVNbTeO M1 bulk material.
To this end, we selected a distribution of V and Mo centers, constructed
models with periodic boundary conditions, and applied a hybrid DFT
approach. We identified two main factors that determine the stability
of specific V4+ sites as follows: (i) The proximity of
a [TeO]2+ moiety increases the tendency for reducing specific
vanadium sites. (ii) The stability of the system is affected by the
types and numbers of polaron–polaron interactions in which
V4+ centers participate. Higher energy penalties result
when a reduced center, V4+, is located in the vicinity
of a [TeO]2+ vacancy, suggesting an increased propensity
of finding fully oxidized vanadium centers, V5+, close
to vacant hexagonal channels. We also present linear models that predict
the energetics of systems where all channels are filled by TeO as
well as when one channel is void of TeO. As fully oxidized V centers,
V5+, are considered pertinent to the partial selective
oxidation catalysis of short alkanes, tuning the TeO defect density
may be crucial for such applications.