NOx Adsorption on ATiO3(001) Perovskite Surfaces

被引：10
作者：
Abrahamsson, Brita
Gronbeck, Henrik [1 ]
机构：
[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 32期
基金：
瑞典研究理事会;
关键词：
1ST PRINCIPLES; AB-INITIO; STORAGE; SRTIO3(001); REDUCTION; RECONSTRUCTIONS; MOLECULES; CHEMISTRY; CONSTANT; CATIO3;
D O I：
10.1021/acs.jpcc.5b06018
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：
Density functional theory calculations have been used to explore NO adsorption on perovskite oxides surfaces ATiO(3)(001) with A = Ca, Sr, Ba. NO adsorbs weakly on all facets with no apparent A-ion dependence, whereas NO2 adsorbs preferably over AO-terminated surfaces with adsorption energies that correlate with the ionization potentials of the alkaline earth atoms. Simultaneous adsorption of NO and NO2 is found to substantially enhance the stability of the adsorbates owing to an oxide mediated electron-pairing mechanism. Stabilization is also predicted for NO/O-2 adsorption, and it is suggested that the presence of oxygen favors the formation of nitrite/nitrate pairs. It is found that the NOx adsorption properties can be modified by mixing alkaline earth cations in the perovskite framework. The results are put in context by comparison with NOx adsorption on the corresponding (001) facets of alkaline earth metal oxides and TiO2(110).
引用
收藏
页码：18495 / 18503
页数：9
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