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In this paper, the reaction mechanism for N2O with CO on the surface of Ni5 cluster was investigated by the B3LYP method of density functional theory (DFT). Ni atom of various species was calculated using B3LYP/ LANL2DZ basis set, and C, N, O atoms at B3LYP/6-31G∗ level. In the temperature range of 100–1000K, the statistical thermodynamics and Eyring transition state theory with Winger correction...
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