Издательство СО РАН

Издательство СО РАН

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Поиск по журналу

Журнал структурной химии

2013 год, номер 1

STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF ACETYLENE ON Pd(100) DOPED WITH Sn OR Pb: A DFT CLUSTER MODEL STUDY

P. Matczak
Department of Theoretical and Structural Chemistry, University of Łódź, Łódź, Poland
p.a.matczak@gmail.com
Ключевые слова: acetylene adsorption, Pd—Sn catalyst, Pd—Pb catalyst, DFT
Страницы: 48-56

Аннотация

Some structural, electronic, and vibrational properties of the acetylene (C2H2) molecule adsorbed at various sites on the Pd(100) surface doped with Sn or Pb are determined theoretically. The calculations were performed using the B3LYP hybrid density functional, and the Sn- or Pb-doped Pd(100) surfaces were represented by a cluster model approach. It is found that the geometry of the C2H2 molecule adsorbed in di-σ configurations is highly perturbed with respect to the structure of acetylene in the gas phase. By contrast, the geometry of acetylene adsorbed in π configurations on the doped surfaces shows a much smaller distortion. Apart from calculating the properties of the adsorbed C2H2 molecule, the effect of the dopants, i.e. Sn and Pb atoms, on these properties is established by comparing the properties of acetylene adsorbed on the Sn- or Pb-doped Pd(100) surfaces with its properties on the monometallic Pd(100) surface. The results indicate that the geometry of the adsorbed C2H2 molecule is similar on the doped and monometallic Pd(100) surfaces.