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5. Reactive and nonreactive scattering of CO2 on Ni(100)with a Generalized Langevin Oscillator Model

Reactive and nonreactive scattering of CO2 on Ni(100)with a Generalized Langevin Oscillator Model

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yuanpeihai

【摘 要】

：

　　Dissociative chemisorption of CO2 on the metal has attracted an increasing interest in recent years thanks to its importance in CO2 reduction and activation

【作 者】

：

Xuan Luo Xueyao Zhou Bin Jiang 

【机 构】

：

Department of Chemical Physics,University of Science and Technology of China,Hefei,Anhui 230026

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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论文部分内容阅读

　　Dissociative chemisorption of CO2 on the metal has attracted an increasing interest in recent years thanks to its importance in CO2 reduction and activation related to global warming.We recently investigated the dissociation dynamics of CO2 on Ni(100)based on a first-principles potential energy surface(PES)[1].

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