Ordered hydroxyls on Ca3Ru2O7(001)

被引：11

作者：

Halwidl, Daniel ^{[1
]}

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

Fobes, David ^{[3
]}

Peng, Jin ^{[3
]}

Mao, Zhiqiang ^{[3
]}

Schmid, Michael ^{[1
]}

Mittendorfer, Florian ^{[1
,2
]}

Redinger, Josef ^{[1
,2
]}

Diebold, Ulrike ^{[1
]}

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

[3] Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA

来源：

NATURE COMMUNICATIONS | 2017年 / 8卷

基金：

奥地利科学基金会;

关键词：

TIO2; ANATASE; 101; FUNDAMENTAL-ASPECTS; SOLID-SURFACES; WATER; OXYGEN; OXIDE; DESORPTION; RUO2(110); CRYSTAL; LEADS;

D O I：

10.1038/s41467-017-00066-w

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

As complex ternary perovskite-type oxides are increasingly used in solid oxide fuel cells, electrolysis and catalysis, it is desirable to obtain a better understanding of their surface chemical properties. Here we report a pronounced ordering of hydroxyls on the cleaved (001) surface of the Ruddlesden-Popper perovskite Ca3Ru2O7 upon water adsorption at 105 K and subsequent annealing to room temperature. Density functional theory calculations predict the dissociative adsorption of a single water molecule (E-ads = 1.64 eV), forming an (OH)(ads) group adsorbed in a Ca-Ca bridge site, with an H transferred to a neighboring surface oxygen atom, O-surf. Scanning tunneling microscopy images show a pronounced ordering of the hydroxyls with (2 x 1), c(2 x 6), (1 x 3), and (1 x 1) periodicity. The present work demonstrates the importance of octahedral rotation and tilt in perovskites, for influencing surface reactivity, which here induces the ordering of the observed OH overlayers.

引用

页数：8

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