Adsorption of CO on the Ca3Ru2O7(001) surface

被引：2

作者：

Mayr-Schmoelzer, Wernfried ^{[1
,2
]}

Halwidl, Daniel ^{[1
]}

Mittendorfer, Florian ^{[1
,2
]}

Schmid, Michael ^{[1
]}

Diebold, Ulrike ^{[1
]}

Redinger, Josef ^{[1
,2
]}

机构：

[1] TU Wien, Inst Appl Phys, Wiedner Hauptstr 8-10-134, A-1040 Vienna, Austria

[2] TU Wien, Ctr Computat Mat Sci, Wiedner Hauptstr 8-10-134, A-1040 Vienna, Austria

来源：

SURFACE SCIENCE | 2019年 / 680卷

基金：

奥地利科学基金会;

关键词：

Calcium ruthenate; Ca3Ru2O7; CO; Carbon monoxide; Carboxylate; STM; OFT; CRYSTAL;

D O I：

10.1016/j.susc.2018.10.004

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：

The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth, CaO-terminated surface. The STM shows a characteristic pattern with alternating dark and bright stripes, resulting from the tilting of the RuO6 octahedra. At 78 K, CO adsorbs at an apical surface O at the channel edge with a predicted binding energy of E-ads = -0.85 eV. After annealing at room temperature, the CO forms a strong bond (E-ads = 2.04 eV) with the apical O and the resulting carboxylate takes the place of the former surface O. This carboxylate can be decomposed by scanning the surface with a high sample bias voltage of +2.7 V, restoring the original surface.

引用

页码：18 / 23

页数：6

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