Epitaxial growth of RuO2(100) on Ru(10(1)over-bar0):: Surface structure and other properties
被引:69
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作者:
Kim, YD
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机构:Max Planck Gesell, Fritz Haber Inst, Dept Chem Phys, D-14195 Berlin, Germany
Kim, YD
Schwegmann, S
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机构:Max Planck Gesell, Fritz Haber Inst, Dept Chem Phys, D-14195 Berlin, Germany
Schwegmann, S
Seitsonen, AP
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机构:Max Planck Gesell, Fritz Haber Inst, Dept Chem Phys, D-14195 Berlin, Germany
Seitsonen, AP
Over, H
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机构:Max Planck Gesell, Fritz Haber Inst, Dept Chem Phys, D-14195 Berlin, Germany
Over, H
机构:
[1] Max Planck Gesell, Fritz Haber Inst, Dept Chem Phys, D-14195 Berlin, Germany
[2] Univ Roma La Sapienza, Dipartimento Fis, Unita Roma, INFM, I-00185 Rome, Italy
[3] IPP Garching, D-85748 Garching, Germany
来源:
JOURNAL OF PHYSICAL CHEMISTRY B
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2001年
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105卷
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11期
关键词:
D O I:
10.1021/jp003650y
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
We determined the surface structure of RuO2(100) formed on Ru(1010) by employing the techniques of low-energy electron diffraction (LEED) and density functional theory (DFT) calculations. The RuO2(100) film grows lattice-matched with its [010] direction along the [0001] direction of Ru(1010) (4.5% compressively strained), while it grows incommensurately with the [001] direction of RuO2(100) along the [1.210] direction of Ru(1010). The RuO2(100) surface is terminated by bridging O atoms, which are attached to the coordinatively unsaturated Ru (cus-Ru) atoms with a bond length pf 2.01 Angstrom. The other Ru-O bond lengths are in the range of 1.90-2.05 Angstrom, typical for bulk RuO2. Due to the presence of cus-Ru atoms on RuO2(100), CO molecules adsorb quite strongly as evidenced by a desorption state at 300-400 K. The activity of the RuO2(100) surface for the CO oxidation reaction is similar to that of RuO2(110). The surface energies of RuO2(110) and RuO2(100) are 71 and 87 meV/Angstrom (2), respectively.