ADSORPTION PROPERTIES OF N2 ON Be(0001) SURFACE: A FIRST-PRINCIPLES CALCULATION

被引：4

作者：

Wang, Shuang-Xi ^{[1
,2
]}

Yang, Yu ^{[1
]}

Sun, Bo ^{[1
]}

Li, Rong-Wu ^{[2
]}

Liu, Shao-Jun ^{[2
]}

Zhang, Ping ^{[1
]}

机构：

[1] Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China

[2] Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China

来源：

MODERN PHYSICS LETTERS B | 2010年 / 24卷 / 09期

关键词：

Adsorption; dissociation; first principles; potential energy surface; POTENTIAL-ENERGY SURFACE; AB-INITIO; REPRESENTATION; EXPANSION; OXYGEN; MODEL;

D O I：

10.1142/S0217984910022913

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We study the adsorption properties of the N-2 molecule on the Be(0001) surface by calculating the potential energy surfaces and analyzing the electronic densities of states. It is found that the N-2 molecule cannot adsorb molecularly on the clean Be surface, and the dissociation energy barrier of N-2 is estimated to be as large as 4.10 eV. Our studies indicate that the Be surfaces cannot be used as N-2 cleaners, but might be used to drive out N-2 molecules in automotive catalytic converters.

引用

页码：859 / 865

页数：7

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