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.
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页码：859 / 865
页数：7
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