Catalytic activity prediction of different metal surfaces for N2O catalytic decomposition by density functional theory

被引：12

作者：

Chen, Hao ^{[2
]}

Yue, Jiaqi ^{[2
]}

Li, Yingying ^{[2
]}

Yi, Chunhai ^{[2
]}

Yang, Bolun ^{[2
]}

Qi, Suitao ^{[1
,2
]}

机构：

[1] Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China

[2] Xi An Jiao Tong Univ, Sch Chem Engn & Technol, Dept Chem Engn, Xian 710049, Shaanxi, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1057卷

基金：

中国国家自然科学基金;

关键词：

Direct catalytic decomposition; N2O; N-O bond breakage; Catalytic activity; Density functional theory (DFT); NITROUS-OXIDE DECOMPOSITION; SUPPORTED RHODIUM CATALYSTS; CALCINED HYDROTALCITES; TRANSITION-METAL; RH; ADSORPTION; MECHANISM; RH/AL2O3; ALUMINA; CO;

D O I：

10.1016/j.comptc.2015.01.009

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 catalytic activity trends of four different metal surfaces (Rh, Pd, Pt and Ni) for N2O direct catalytic decomposition were analyzed and predicted using density functional theory (DFT). Some adsorption features on different metal surfaces were investigated, such as the structure, electron and energy of two important N2O adsorption sites: the top site and the flat-bidentate site. The DFT results show that the adsorption energy of N2O on the top site over Rh, Pd and Pt metal surfaces was negative, which indicates that N2O can be easily adsorbed on these metal surfaces. The difficulty of the N-O bond breakage in the flat-adsorbed N2O was analyzed by combining the molecular structure, density of state and charge density to predict the catalytic activity of different metal surfaces. The catalytic activity trend of different metal surfaces for N2O decomposition is determined as Rh > Pd > Pt > Ni, which is consistent with the corresponding experimental results. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

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