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5. Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the

Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the

来源 :第十五届全国化学动力学会议 | 被引量 : 0次 | 上传用户：jackfbi

【摘 要】

：

　　CO diffusion on the metal surface is an elementary process in many heterogeneous catalytic reactions.The thermodynamics and the molecular mechanism of the d

【作 者】

：

Zhe-Ning Chen Mingjun Yang Lin Shen Hao Hu 

【机 构】

：

State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter

【出 处】

：

第十五届全国化学动力学会议

【发表日期】

：

2017年期

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论文部分内容阅读

　　CO diffusion on the metal surface is an elementary process in many heterogeneous catalytic reactions.The thermodynamics and the molecular mechanism of the diffusion process are key factors contributing to the kinetics of the catalysis.

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