标题：Pt4 cluster catalyzes H2 generation from an H2O molecule
作者：Xie, Wen-Li ;Zhang, Zhi-Hong ;Yang, Chuan-Lu ;Wang, Mei-Shan ;Ma, Xiao-Guang
作者机构：[Xie, Wen-Li ;Zhang, Zhi-Hong ;Yang, Chuan-Lu ;Wang, Mei-Shan ;Ma, Xiao-Guang ] School of Physics and Optoelectronics Engineering, Ludong University, 更多
来源：Chemical Physics Letters
摘要：The reactants, products, the transition states, and the intrinsic reaction coordinates are calculated to demonstrate the water splitting reaction process by employing the density functional theory. The results show that Pt4 cluster can abstract H2 from H2O molecule with different intrinsic reaction coordinates. The product O@Pt4 can react with CO to produce CO2. Molecular dynamics simulation is used to demonstrate the escaping process of the CO2. The results show that the CO2 can completely escape from the Pt4 cluster at 373 K and the alone Pt4 cluster can be used to split H2O molecule again.
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