Adsorption of NO Molecule on Spinel-Type CuFe2O4 Surface: A First-Principles Study

被引：54

作者：

Jiang, Zhi ^{[1
]}

Zhang, Wenhua ^{[2
,3
]}

Shangguan, Wenfeng ^{[1
]}

Wu, Xiaojun ^{[2
,3
]}

Teraokag, Yasutake ^{[4
]}

机构：

[1] Shanghai Jiao Tong Univ, Res Ctr Combust & Environm Technol, Shanghai 200240, Peoples R China

[2] Univ Sci & Technol China, Dept Mat Sci & Engn, CAS Key Lab Mat Energy Convers, Hefei 230026, Anhui, Peoples R China

[3] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[4] Kyushu Univ, Fac Engn Sci, Fukuoka 8168580, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 26期

基金：

中国博士后科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; DIESEL SOOT; CATALYTIC REMOVAL; CO ADSORPTION; REDUCTION; COPPER; DECOMPOSITION; REACTIVITY; COBALT; FILMS;

D O I：

10.1021/jp203492j

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 electronic properties of spinel-type CuFe2O4 material and the adsorption behavior of NO molecule on CuFe2O4 (100) surface were studied by using density functional theory method with on-site correction for Coulomb interaction (DFT+U). Our studies suggest that the ground state of CuFe2O4 bulk has an inverse spinel structure, which is a magnetic semiconductor. On the inverse spinel-type CuFe2O4 (100) surface, NO molecule prefers to adsorb on the top site of surface Fe atom with the formed N-Fe bond. The adsorption energy, electronic properties, and structures were investigated to provide an initial understanding to the catalysis of NO molecule over CuFe2O4 surface.

引用

页码：13035 / 13040

页数：6

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