CAJ | 학술논문

分别采用单晶Ni(111)、Cu(111)和Pd(111)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(111)、Cu(111)和Pd(111)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(111)比Ni(111)、Pd(111)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)，从而初步从分子水平上解释了工业生产中选择金属铜作为水煤气变换反应催化剂的原因.
분별채용단정Ni(111)、Cu(111)화Pd(111)작위수매기변환반응적모판최화제，운용건급수항-Morse세(BOC-MP)방법대Ni(111)、Cu(111)화Pd(111)표면상최화적WGS반응적surface redox궤리중적기원반응동역학삼수진행료계산.통과미관동역학삼수적비교분석，발현Cu(111)비Ni(111)、Pd(111)구유경가우량적최화수매기변환반응적능력(활성순서위Cu＞Ni＞Pd)，종이초보종분자수평상해석료공업생산중선택금속동작위수매기변환반응최화제적원인.
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).