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To find an efficient catalyst to catalytic conversion of hazardous gases maybe the important way for solving environmental problems. We performed the first-principles density functional theory (DFT) to investigate the CO oxidation by using N2O as an oxidizing agent over an Pt-Graphene catalyst. The results indicated that CO oxidation by N2O on Pt-Graphene may occur via two pathways: (1) Adsorption...
The spin‐forbidden reaction N2O(X1Δ)+M+→N2 (X1Σ+g)+MO+(M+=La+, Hf+, Ta+, W+) was discussed using density functional theory. The reaction mechanism between M+ transition metal ions and N2O is an insertion‐elimination one. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, were discussed in detail. In comparison with...
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