Theoretical Simulation of isocyanate (NCO) adsorption on the Ag(001) surface

被引：4

作者：

Boungou, C. C. ^{[1
]}

N'dollo, M. ^{[1
]}

Malonda-Boungou, B. R. ^{[1
]}

Moussounda, P. S. ^{[1
]}

Dintzer, T. ^{[2
]}

机构：

[1] Univ Marien Ngouabi, Fac Sci & Tech, Grp Simulat Numer Magnetisme & Catalyse GSMC, BP 69, Brazzaville, Rep Congo

[2] ICPEES, 25 Rue Becquerel, F-67087 Strasbourg 2, France

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2016年 / 68卷 / 10期

关键词：

Ab initio calculation; Density functional theory; Adsorption; Isocyanate; Silver; Electronic structures; RH-NCO; NO; CO; CHEMISORPTION; REDUCTION; HNCO; SUBSTRATE; CATALYSTS; CHEMISTRY; PD(111);

D O I：

10.3938/jkps.68.1192

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The adsorption of isocyanate (NCO) on a Ag (001) surface with different coverages [theta = 0.25, 0.50, 0.75 and 1.00 monolayer (ML)] is studied by using density functional theory and the periodic slab model. Adsorption energies, geometrical parameters and work function changes are calculated. We found that the most energetic sites are the bridge for 0.25 ML and the hollow for 0.50, 0.75 and 1.00 ML. The change in the work function depends on both the adsorption site and the NCO coverage. A detailed analysis of the computed local density of states shows that the NCO pi and sigma states strongly interact with the Ag (p(z), d(z2)) bands.

引用

页码：1192 / 1199

页数：8

共 41 条

[1] Reduction of NOx in C3H6/air mixtures over Cu/Al2O3 catalysts [J].