文献类型：期刊文献

中文题名：镍基双金属催化剂上甲烷脱氢反应的密度泛函理论

英文题名：Density Functional Theory Study of Methane Dehydrogenation on Ni-based Bimetallic Surfaces

作者：范琛[1];朱贻安[1];周兴贵[1]

机构：[1]华东理工大学化学工程联合国家重点实验室,上海200237

年份：2012

卷号：28

期号：2

起止页码：117

中文期刊名：化学反应工程与工艺

外文期刊名：Chemical Reaction Engineering and Technology

收录：CSTPCD;;Scopus;北大核心:【北大核心2011】；CSCD:【CSCD2011_2012】；

基金：中央高校基本科研业务费(WA1014027)

语种：中文

中文关键词：密度泛函数理论;镍;双金属催化剂;甲烷;脱氢

外文关键词：density functional theory; nickel; bimetallic catalyst; methane; dehydrogenation

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.