Comparative theory of missing-row reconstructions: Pt{110}, Pt{211} and Pt{311}

被引：32
|
作者：
Jenkins, SJ [1 ]
Petersen, MA [1 ]
King, DA [1 ]
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源：
SURFACE SCIENCE | 2001年 / 494卷 / 03期
基金：
英国工程与自然科学研究理事会;
关键词：
density functional calculations; surface relaxation and reconstruction; platinum; low index single crystal surfaces; stepped single crystal surfaces; metallic surfaces;
D O I：
10.1016/S0039-6028(01)01488-1
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：
First principles pseudopotential density functional calculations have been performed to ascertain the surface energy difference between (1 x 1) and missing-row (1 x 2) reconstructions on the Pt{1 1 0}, Pt{2 1 1} and Pt{3 1 1} surfaces. The missing-row reconstruction is found to be favourable on the {1 1 0} surface, with a restructuring energy of 0.10 eV per (1 x 1) cell, and unfavourable on the 112 1 1 surface, as expected. The previously proposed missing-row reconstruction on the {3 1 1} surface is found to be favourable, with a reconstruction energy of 0.02 eV per (1 x 1) cell, in good agreement with recent calorimetric measurements. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：159 / 165
页数：7
相关论文
共 50 条
  • [1] Chemisorption of hydrogen on the missing-row Pt(110)-(1 × 2) surface
    M. Minca
    S. Penner
    T. Loerting
    A. Menzel
    E. Bertel
    R. Zucca
    J. Redinger
    Topics in Catalysis, 2007, 46 : 161 - 167
  • [2] Chemisorption of hydrogen on the missing-row Pt(110)-(1 x 2) surface
    Minca, M.
    Penner, S.
    Loerting, T.
    Menzel, A.
    Bertel, E.
    Zucca, R.
    Redinger, J.
    TOPICS IN CATALYSIS, 2007, 46 (1-2) : 161 - 167
  • [3] SURFACE RECONSTRUCTION AND THERMAL-DESORPTION - THE MISSING-ROW MODEL FOR CO/PT(110)
    MYSHLYAVTSEV, AV
    ZHDANOV, VP
    LANGMUIR, 1993, 9 (05) : 1290 - 1298
  • [4] RELAXATIONS IN THE MISSING-ROW STRUCTURE OF THE (1X2) RECONSTRUCTED SURFACES OF AU(110) AND PT(110)
    VLIEG, E
    ROBINSON, IK
    KERN, K
    SURFACE SCIENCE, 1990, 233 (03) : 248 - 254
  • [5] Numerical study of self- and heterodiffusion on clean unreconstructed and missing-row reconstructed Pt(110) surfaces
    Matrane, I.
    Elkoraychy, E.
    Sbiaai, K.
    Mazroui, M.
    Boughaleb, Y.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2016, 253 (05): : 875 - 882
  • [6] Structure of the cobalt-filled missing-row reconstruction of Pt(110) -: art. no. 153403
    Klein, C
    Koller, R
    Lundgren, E
    Máca, F
    Redinger, J
    Schmid, M
    Varga, P
    PHYSICAL REVIEW B, 2004, 70 (15) : 153403 - 1
  • [7] ON THE FEASIBILITY OF THE MISSING ROW MODEL OF THE (1X2) RECONSTRUCTIONS OF (110) PT AND AU
    CAMPUZANO, JC
    LAHEE, AM
    JENNINGS, G
    SURFACE SCIENCE, 1985, 152 (APR) : 68 - 76
  • [8] THE INFLUENCE OF STEPS ON MISSING-ROW RECONSTRUCTIONS OF AU(110) AND NI(110)
    KOCH, R
    BORBONUS, M
    HAASE, O
    RIEDER, KH
    VACUUM, 1992, 43 (5-7) : 431 - 435
  • [9] Calorimetric measurements of the adsorption heat for ethene on Pt{211} and Pt{311}
    Brown, WA
    Kose, R
    King, DA
    SURFACE SCIENCE, 1999, 440 (1-2) : 271 - 278
  • [10] Ammonia dissociation on pt{100}, pt{111}, and pt{211}:: A comparative density functional theory study
    Offermans, W. K.
    Jansen, A. P. J.
    van Santen, R. A.
    Novell-Leruth, G.
    Ricart, J. M.
    Perez-Ramirez, J.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (47): : 17551 - 17557
12345