Journal
PHYSICAL REVIEW LETTERS
Volume 98, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.98.173003
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The effects of lattice motion and reconstruction on the dissociation of methane on Ni(111) are explored, using both electronic structure theory and quantum dynamical calculations. We show that during the reaction, the Ni lattice reconstructs, effectively lowering the barrier to reaction, in contrast with earlier models of this process.
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