Interplay between magnetism and chemisorption:: a theoretical study of CO and NO adsorption on a Pd3Mn alloy surface

被引：36
|
作者：
Delbecq, F
Sautet, P
机构：
[1] Inst Rech Catalyse, CNRS, F-69626 Villeurbanne, France
[2] Ecole Normale Super Lyon, Chim Theor Lab, F-69364 Lyon 07, France
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(99)00082-2
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 chemisorption of CO or NO is compared on the Pd3Mn surface which presents both non-magnetic (Pd) and magnetic (Mn) atoms. Density functional theory calculations show that CO prefers to adsorb atop a low-spin Pd atom and NO atop a high-spin Mn atom. This contrasts with the bare Pd(100) surface where both adsorbates prefer the higher coordination bridge or hollow sites. The magnetic moment of NO, only partly decreased, shows an antiferromagnetic coupling with the Mn magnetic moment. A strong stabilizing interaction is shown between the partially occupied 2 pi NO spin-orbitals and the mainly empty d(xz) or d(yz) Mn spin-orbital. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：91 / 97
页数：7
相关论文
共 50 条
  • [21] The comparative theoretical study of the LaBO3 (001) (B = Mn, Fe, Co, and Ni) surface properties and oxygen adsorption mechanisms
    Yongjun Zhou
    Zhe Lü
    Bo Wei
    Shifeng Xu
    Dan Xu
    Zhi Yang
    Ionics, 2016, 22 : 1153 - 1158
  • [22] Interplay between localized and itinerant magnetism in Co-substituted FeGa3
    Gippius, A. A.
    Verchenko, V. Yu
    Tkachev, A. V.
    Gervits, N. E.
    Lue, C. S.
    Tsirlin, A. A.
    Buettgen, N.
    Kraetschmer, W.
    Baenitz, M.
    Shatruk, M.
    Shevelkov, A. V.
    PHYSICAL REVIEW B, 2014, 89 (10)
  • [23] THEORETICAL-STUDY OF THE INTERACTION OF CO WITH PD CLUSTERS - RELATIONS BETWEEN SURFACE AND ORGANOMETALLIC CHEMISTRY
    PACCHIONI, G
    KOUTECKY, J
    JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (10): : 2658 - 2664
  • [24] Towards a Mn-Co surface alloy: Scanning Tunneling Microscopy (STM) study of Co adsorption on Si(100) and its interaction with Mn wires
    Ramalingam, Gopalakrishnan
    Reinke, Petra
    SURFACE SCIENCE, 2014, 620 : 1 - 8
  • [25] EXPERIMENTAL AND THEORETICAL-STUDY OF CO ADSORBED AT THE SURFACE OF CU - RECONSTRUCTIONS, CHARGE-DENSITY WAVES, SURFACE MAGNETISM, AND OXYGEN-ADSORPTION
    GONZALEZ, L
    MIRANDA, R
    SALMERON, M
    VERGES, JA
    YNDURAIN, F
    PHYSICAL REVIEW B, 1981, 24 (06): : 3245 - 3254
  • [26] Oxygen Adsorption and Diffusion on NiTi Alloy (100) Surface: A Theoretical Study
    Liu, Xin
    Guo, Huimin
    Meng, Changgong
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (41): : 21771 - 21779
  • [27] Theoretical study of the chemisorption of CO on Al2O3(0001)
    Casarin, M
    Maccato, C
    Vittadini, A
    INORGANIC CHEMISTRY, 2000, 39 (23) : 5232 - 5237
  • [28] Theoretical study for the adsorption of CO on neutral and charged Pd13 clusters
    Benitez, Jorge I.
    Flores, Raul
    Castro, Miguel
    CANADIAN JOURNAL OF CHEMISTRY, 2013, 91 (11) : 1033 - 1042
  • [29] Theoretical study of adsorption of water dimer on the perfect MgO (100) surface: Molecular adsorption versus dissociative chemisorption.
    Wang, Y
    Truong, TN
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U315 - U315
  • [30] CO Adsorption on Pd-Au Alloy Surface: Reversible Adsorption Site Switching Induced by High-Pressure CO
    Toyoshima, Ryo
    Hiramatsu, Nana
    Yoshida, Masaaki
    Amemiya, Kenta
    Mase, Kazuhiko
    Mun, Bongjin Simon
    Kondoh, Hiroshi
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (01): : 416 - 421
12345