摘要
为了从原子尺度上研究双金属的作用机理,采用基于密度泛函理论的第一性原理方法研究了甲烷在Ni-Pt和Ni-Pd双金属催化剂上的脱氢过程。计算结果表明,在Ni催化剂中引入Pt或Pd会大大减弱表面C原子的吸附,从而提高催化剂的抗积炭能力,而且甲烷第一步脱氢活化能会有所提高,反应活性略有降低。
In order to gain insight of this process at atomic level, first-principles based on density functional theory was used to investigate methane dehydrogenation on Ni-Pt and Ni-Pd bimetallic surfaces. The calculation results showed that the introduction of Pt and Pd decreased the C adsorption energies on the bimetallic surfaces, which improved the coke resistance of the catalysts. Meanwhile, the activation energies for the first dehydrogenation step increased, indicating the decrease of the activity of the bimetallic catalysts.
出处
《化学反应工程与工艺》
CAS
CSCD
北大核心
2012年第2期117-121,共5页
Chemical Reaction Engineering and Technology
基金
中央高校基本科研业务费(WA1014027)
关键词
密度泛函数理论
镍
双金属催化剂
甲烷
脱氢
density functional theory
nickel
bimetallic catalyst
methane
dehydrogenation