Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study

被引：15

作者：

Koga, Hiroaki ^{[1
]}

Tada, Kohei ^{[2
]}

Hayashi, Akihide ^{[3
]}

Ato, Yoshinori ^{[3
]}

Okumura, Mitsutaka ^{[1
,3
]}

机构：

[1] Kyoto Univ, ESICB, Nishikyo Ku, 1-30 Goryo Ohara, Kyoto 6158245, Japan

[2] Natl Inst Adv Ind Sci & Technol, Res Inst Electrochem Energy, 1-8-31 Midorigaoka, Ikeda, Osaka 5638577, Japan

[3] Osaka Univ, Grad Sch Sci, Dept Chem, 1-1 Machikaneyama, Toyonaka, Osaka 5600043, Japan

来源：

CHEMISTRY LETTERS | 2017年 / 46卷 / 04期

关键词：

NOx reduction; Ultrathin oxide film; DFT calculation; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; CO OXIDATION; NICKEL-OXIDE; METAL; PERIMETER; ALGORITHM; POINTS; FILMS;

D O I：

10.1246/cl.161121

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Titania- covered Ag catalysts were examined by density functional theory calculations for their potential toward NOx reduction. The catalysts were modeled as an ultrathin rutile(110) layer covering a Ag(112) surface. NO was reduced by CO through 2NO -> N2O + O, N2O -> N-2 + O, and O + CO -> CO2. The barriers were calculated to be 0.5 eV or lower. The key to this striking reactivity was electronic charge transfer from Ag to NO via TiO2.

引用

页码：456 / 459

页数：4

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