DFT Study on the Os^＋-catalytic Reduction Reaction of N2O with He in the Gas Phase

• 作 者: LI Tao-Hong WANG Chuan-Ming YU
• 机 构: TheKeyLaboratoryofForestResourcesConservationandUseintheSouthwestMountainsofChina,DepartmentofBiolog
• 出 处: 结构化学
• 发表日期: 2011年4期
• 关键词: 反应机制 催化还原 N2O H2 DFT B3LYP方法 OS 气相 DFT gas phase catalytic reduction mechanis
• 基金项目: Supported by the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province （No.2008ZC095）, the Scientific Research Fund of Yunnan Provincial Education Depar

The Os+-catalytic reduction of N2O by H2 in gas phase has been theoretically investigated with B3LYP method.The reaction mechanisms on the sextet and quartet surfaces were found to be similar.The calculated sextet potential energy profiles show that the t