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
收藏
页码：859 / 865
页数：7
相关论文
共 50 条
  • [1] Adsorption and dissociation of O2 at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface
    Zhang, Ping
    Sun, Bo
    Yang, Yu
    PHYSICAL REVIEW B, 2009, 79 (16)
  • [2] Adsorption of bromine on Mg(0001) surface from first-principles calculations
    Zhou, Wen-Liu
    Liu, Tie
    Li, Mao-Chao
    Zhao, Ting
    Duan, Yong-Hua
    COMPUTATIONAL MATERIALS SCIENCE, 2016, 111 : 47 - 53
  • [3] Investigation on adsorption of Ar and N2 on α-Al2O3(0001) surface from first-principles calculations
    Huang, Yuan-Chun
    Zhao, Kuang-Ye
    Liu, Yu
    Zhang, Xie-Yi
    Du, Hua-Yue
    Ren, Xian-Wei
    VACUUM, 2020, 176 (176)
  • [4] First-principles study on the adsorption and dissociation of H2 molecules on Be(0001) surfaces
    Sun, Qingqiang
    Yang, Tianle
    Yang, Li
    Fan, Kaimin
    Peng, Shuming
    Long, Xinggui
    Zhou, Xiaosong
    Zu, Xiaotao
    Du, Jincheng
    COMPUTATIONAL MATERIALS SCIENCE, 2016, 117 : 251 - 258
  • [5] Potential energy of H2 dissociation and adsorption on Pt(111) surface:: First-principles calculation
    Arboleda, Nelson B., Jr.
    Kasai, Hideaki
    Dino, Wilson A.
    Nakanishi, Hiroshi
    JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2007, 46 (7A): : 4233 - 4237
  • [6] First-principles calculations of oxygen adsorption on the Ti3Al (0001) surface
    Wei, L. J.
    Guo, J. X.
    Dai, X. H.
    Guan, L.
    Wang, Y. L.
    Liu, B. T.
    SURFACE AND INTERFACE ANALYSIS, 2016, 48 (12) : 1337 - 1340
  • [7] First-principles calculations of hydrogen molecule adsorption on Ti (0001)-(2 x 1) surface
    Guo, J. X.
    Guan, L.
    Bian, F.
    Li, Q.
    Geng, B.
    Wang, Y. L.
    Zhao, Q. X.
    Liu, B. T.
    APPLIED SURFACE SCIENCE, 2009, 255 (17) : 7512 - 7516
  • [8] First-principles Calculations of H2O Adsorption Reaction on the GaN(0001) Surface
    Hu Chun-Li
    Chen Yong
    Li Jun-Qian
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 28 (02) : 240 - 244
  • [9] Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: a first-principles study
    Li Yan-Fang
    Yang Yu
    Sun Bo
    Song Hong-Zhou
    Wei Ying-Hui
    Zhang Ping
    CHINESE PHYSICS B, 2010, 19 (05) : 0582011 - 0582016
  • [10] First-principles study of the atomic oxygen adsorption on the (0001) graphite surface and dissolution
    Incze, A
    Pasturel, A
    Chatillon, C
    APPLIED SURFACE SCIENCE, 2001, 177 (04) : 226 - 229
12345