DFT Study of N_2O Activation with La~+, Hf~+, Ta~+ and W~+ in the Gas Phase |
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| Authors: | Zhang Jianhui Wang Yongcheng Leng Yanli Li Fengxian |
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| Institution: | 1. Tel.: 0086‐0931‐8799398;2. Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu 730070, China;3. Northwest Yongxin Group Co., Ltd, Lanzhou, Gansu 730000, China;4. Department of Geology Engineering, Lanzhou Resources & Environment Voc‐Tech College, Lanzhou, Gansu 730021, China |
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| Abstract: | The spin‐forbidden reaction N2O(X1Δ)+M+→N2 (X1 Σ +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 the previous work, an essential conclusion could be drawn that the reaction N2O(X1Δ)+CO(1Δ+)→N2(X1 Σ +g)+CO2(1 Σ +g) catalyzed by M+ was endothermic by 358.89 kJ·mol?1 which is in accord with the experiment finding. |
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| Keywords: | N2O La+ Hf+ Ta+ W+ DFT crossing point (CP) |
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