Study of NO oxidation reaction over the Pt cluster supported on γ-Al2O3(111) surface

被引：3

作者：

Kishi, Hirofumi ^{[1
]}

Oemry, Ferensa ^{[1
]}

Nguyen, Tien Quang ^{[1
]}

Kunikata, Shinichi ^{[1
]}

Nakanishi, Hiroshi ^{[1
]}

Kasai, Hideaki ^{[1
]}

Maekawa, Hiroyoshi ^{[2
]}

Osumi, Kazuo ^{[2
]}

机构：

[1] Osaka Univ, Grad Sch Engn, Dept Appl Phys, Suita, Osaka 5650871, Japan

[2] Isuzu Adv Engn Ctr Ltd, Fujisawa, Kanagawa 2528501, Japan

来源：

CURRENT APPLIED PHYSICS | 2012年 / 12卷

关键词：

NO oxidation reaction; Density functional theory; Pt cluster; gamma-Al2O3 (111) surface; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ADSORPTION; MOLECULES; DYNAMICS; GRADIENT;

D O I：

10.1016/j.cap.2012.05.003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

NO oxidation reaction on the Pt cluster supported on gamma-Al2O3(111) surface is investigated using the climbing image nudged elastic band (CI-NEB) calculation based on the density functional theory. This is to verify the possibility of using Pt-based catalyst for NO oxidation reaction which is the rate-limiting step for the NOx oxidation reaction. From investigations of NO adsorption and NO2 desorption on the Pt cluster supported on gamma-Al2O3 (111) surface where the dissociated O atoms already formed and lie on the Pt cluster sites, we find the process requires no activation barrier. Furthermore, we also performed the first principles of molecular dynamics simulation to investigate NO oxidation reaction at certain range temperatures (400 K, 600 K and 800 K) for complement of CI-NEB calculation. From the results, we discussed the temperature dependence of NO oxidation reaction. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：S110 / S114

页数：5

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