Theoretical study of propene adsorbed on sulphated Pt(111)

被引：5
|
作者：
Valcárcel, A [1 ]
Gil, A [1 ]
Ricart, JM [1 ]
Clotet, A [1 ]
机构：
[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, E-43005 Tarragona, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2004.09.119
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 formation of an alkyl-sulphate complex on Pt(l 1 1) surfaces has been studied by means of periodic DFT calculations. This molecule was proposed to play an important role in the oxidation process of propene on sulphated Pt surfaces. A structure is proposed for this species and it is demonstrated that the propene fragment is highly activated. The simulated infrared spectrum shows two features (1047 and 1078 cm(-1)) that, combined with the splitting of some bands of the sulphate unit, can be used as a fingerprint to identify the presence of the complex on the surface. The existence of an oxymetallacycle intermediate in the further oxidation process is also proposed. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：295 / 299
页数：5
相关论文
共 50 条
  • [1] Theoretical study of the structure of propene adsorbed on Pt(111)
    Valcárcel, A
    Ricart, JM
    Clotet, A
    Markovits, A
    Minot, C
    Illas, F
    [J]. SURFACE SCIENCE, 2002, 519 (03) : 250 - 258
  • [2] A Fast XPS study of propene decomposition over clean and sulphated Pt{111}
    Lee, AF
    Wilson, K
    Goldoni, A
    Larciprete, R
    Lizzit, S
    [J]. CATALYSIS LETTERS, 2002, 78 (1-4) : 379 - 382
  • [3] A Fast XPS Study of Propene Decomposition over Clean and Sulphated Pt{111}
    Adam F. Lee
    Karen Wilson
    Andrea Goldoni
    Rosanna Larciprete
    Sivano Lizzit
    [J]. Catalysis Letters, 2002, 78 : 379 - 382
  • [4] Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111)
    Besley, NA
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (18):
  • [5] SMALL PT AGGREGATES ADSORBED ON NI(111) - A THEORETICAL-STUDY
    CASTELLANI, NJ
    LEGARE, P
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (38): : 9606 - 9613
  • [6] C5Hn rings adsorbed on Pt(111):: a theoretical study
    Brizuela, G
    Castellani, NJ
    [J]. SURFACE SCIENCE, 1998, 401 (03) : 297 - 311
  • [7] Conversion of ethene and propene adsorbed on Pt foil
    Hlavathy, Z
    Tetenyi, P
    [J]. REACTION KINETICS AND CATALYSIS LETTERS, 1997, 61 (01): : 43 - 48
  • [8] A VIBRATIONAL STUDY OF BORAZINE ADSORBED ON PT(111) AND AU(111) SURFACES
    SIMONSON, RJ
    PAFFETT, MT
    JONES, ME
    KOEL, BE
    [J]. SURFACE SCIENCE, 1991, 254 (1-3) : 29 - 44
  • [9] Conversion of ethene and propene adsorbed on Pt foil
    Z. Hlavathy
    P. Tétényi
    [J]. Reaction Kinetics and Catalysis Letters, 1997, 61 : 43 - 48
  • [10] A MODEL STUDY OF SULFUR ADSORBED ON A PT(111) SURFACE
    REYNOLDS, AE
    TILDESLEY, DJ
    [J]. SURFACE SCIENCE, 1988, 206 (1-2) : L824 - L828
12345