Abstract:Sequential dissociation of hydrazine has been studied on Ni 4 cluster applying density functional theory (DFT) methods. Two routes of dissociation have been discussed. The first path (A) is the consecutive dissociation of four N-H bonds to form surface N 2 via intermediate product diimide, N 2 H 2. The second path (B) is the dissociation of N-N bond to form two NH 2 species leading to formation of surface ammonia. The second elementary steps for both the routes show the highest activation energy barrier; for e… Show more
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