摘要
分别采用单晶 Ni(1 1 1 )、Cu(1 1 1 )和 Pd(1 1 1 )作为水煤气变换反应的模板催化剂 ,运用键级守恒 -Morse势(BOC-MP)方法对 Ni(1 1 1 )、Cu(1 1 1 )和 Pd(1 1 1 )表面上催化的 WGS反应的 surface redox机理中的基元反应动力学参数进行了计算 .通过微观动力学参数的比较分析 ,发现 Cu(1 1 1 )比 Ni(1 1 1 )、Pd(1 1 1 )具有更加优良的催化水煤气变换反应的能力 (活性顺序为 Cu>Ni>Pd) 。
Using signal metal crystal to model the Water Gas Shift reaction catalyst. The activation energies of elementary steps in surface redox mechanism of water gas shift reaction over Cu(111)、Ni(111) and Pd(111) were estimated by Bond Order Conservation Morse Potential (BOC MP) empirical method. By comparison the activation energies difference of elementary steps in surface redox mechanism over different metals, it was found that the Cu(111) is the most activity catalyst among these catalysts(i.e., Cu(111)>Ni(111)>Pd(111), agree well with the experimental results).
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2001年第1期41-44,共4页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
中国科学院山西煤化所煤转化国家重点实验室资助
