1ST PRINCIPLES MOLECULAR-DYNAMICS CALCULATION OF THE STRUCTURE AND ACIDITY OF A BULK ZEOLITE

被引:39
作者
CAMPANA, L
SELLONI, A
WEBER, J
PASQUARELLO, A
PAPAI, I
GOURSOT, A
机构
[1] SWISS FED INST TECHNOL,INST IRRMA,CH-1015 LAUSANNE,SWITZERLAND
[2] NATL SCH CHEM,F-34053 MONTPELLIER,FRANCE
关键词
D O I
10.1016/0009-2614(94)00731-4
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
Local density functional theory within the framework of the Car-Parrinello method has been used to study the structural parameters and the energetics of offretite, when a Si4+ ion is substituted by (Al3+, H+). The calculations have been performed on a periodically repeated unit cell with 54 atoms and a proton. in agreement with previous cluster calculations, we conclude that the sites with the lowest (Al, H)/Si substitution energies are also those with the largest proton affinity. In addition a correlation previously reported between acidity and Al-O-Si bond angles is confirmed.
引用
收藏
页码:245 / 250
页数:6
相关论文
共 18 条
  • [1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
    BACHELET, GB
    HAMANN, DR
    SCHLUTER, M
    [J]. PHYSICAL REVIEW B, 1982, 26 (08): : 4199 - 4228
  • [3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
    CAR, R
    PARRINELLO, M
    [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
  • [4] DEALUMINATION OF FAUJASITE, MAZZITE, AND OFFRETITE WITH AMMONIUM HEXAFLUOROSILICATE
    CHAUVIN, B
    BOULET, M
    MASSIANI, P
    FAJULA, F
    FIGUERAS, F
    DESCOURIERES, T
    [J]. JOURNAL OF CATALYSIS, 1990, 126 (02) : 532 - 545
  • [5] FERNANDEZ C, 1986, 7TH P INT ZEOL C, P345
  • [6] CRYSTAL-STRUCTURE OF ZEOLITE OFFRETITE,K1.1CA1.1MG0.7[SI12.8AL5.2O36].15.2H2O
    GARD, JA
    TAIT, JM
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1972, B 28 (MAR15): : 825 - &
  • [7] STUDY OF THE MOLECULAR ELECTROSTATIC POTENTIALS OF ZEOLITES - THE ACIDITY IN OFFRETITE
    GOURSOT, A
    FAJULA, F
    DAUL, C
    WEBER, J
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) : 4456 - 4461
  • [8] ADSORPTION OF 2-PROPANOL AND PROPENE ON H-ZSM-5 - EVIDENCE FOR STABLE CARBENIUM ION FORMATION
    GRADY, MC
    GORTE, RJ
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (07) : 1305 - 1308
  • [9] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS
    KLEINMAN, L
    BYLANDER, DM
    [J]. PHYSICAL REVIEW LETTERS, 1982, 48 (20) : 1425 - 1428
  • [10] CAR-PARRINELLO MOLECULAR-DYNAMICS WITH VANDERBILT ULTRASOFT PSEUDOPOTENTIALS
    LAASONEN, K
    PASQUARELLO, A
    CAR, R
    LEE, C
    VANDERBLIT, D
    [J]. PHYSICAL REVIEW B, 1993, 47 (16): : 10142 - 10153