A theoretical study
based on density functional theory for H
2
O dissociation
on the metal surface of Pt(111) alloyed simultaneously
with Ru and Mo was performed. The determination of the minimum energy
path using the climbing image nudged elastic band (CI-NEB) method
shows that the dissociation reaction of H
2
O with this catalyst
requires almost no energy cost. This dissociation reaction is not
only kinetically favored but also almost thermodynamically neutral
and somewhat exothermic. The electronic structure analysis showed
that much more charge was released in Mo and was used to bind the
adsorbed hydroxyl (OH
ad
). Further analyses of the density
of states (DOS) showed that the large number of orbitals that overlap
when OH binds to Mo are responsible for the stabilization of the OH-surface
bond. The stability of the OH
ad
fragment on the surface
is believed to be a descriptor for the dissociation of H
2
O with an almost spontaneous process.
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