Computer simulations show that metal oxides in water go through many short-lived shapes and structures.
Their work appears in the current issue of the journal Nature Materials.
The new paradigm could lead to a better understanding of corrosion
and how toxic minerals leach from rocks and soil. It could also help in
the development of "green" technology: new types of batteries, for
example, or catalysts for splitting water to produce hydrogen fuel.
"This is a global change in how people should view these processes,"
said William Casey, UC Davis professor of chemistry and co-author of the
study with James Rustad, a former geology professor at UC Davis who now
works as a scientist at Corning Inc. in New York.
Previously, when studying the interactions of water with clusters of
metal oxides, researchers tried to pick and study individual atoms to
assess their reactivity. But "none of it really made sense," Rustad
said.
Using computer simulations developed by Rustad, and comparing the
resulting animations with lab experiments by Casey, the two found that
the behavior of an atom on the surface of the cluster can be affected by
an atom some distance away.
Instead of moving through a sequence of transitional forms, as had
been assumed, metal oxides interacting with water fall into a variety of
"metastable states" -- short-lived intermediates, the researchers
found.
For example, in one of Rustad's animations, a water molecule
approaches an oxygen atom on the surface of a cluster. The oxygen
suddenly pulls away from another atom binding it into the middle of the
cluster and leaps to the water molecule. Then the structure collapses
back into place, ejecting a spare oxygen atom and incorporating the new
one.
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