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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 1
BKCSDE 14(1)
January 20, 1993 

Theoretical Study of the Cobalt Substituting Site in the Framework of AlPO4-5 Molecular Sieves
Sang Joon Choe*, Dong Ho Park, Do Sung Huh
In order to determine the cobalt substituting site in AlP04-5 framework, ASED-MO theory has been used. The substitution of cobalt for aluminum is energetically more favorable than that for phasphorous. The stabilized energy of the former is 51 eV lower than that of the latter. The calculated net charge was + 1.27 for Al, + 0.85 for P, and + 1.56 for Co, respectively. The valence electron population (VEP), reduced overlap population (ROP) and net charge for the charged cluster models were compared for AlPO4-5 and CoAlPO4-5 systems. Then, twe find that the covalency of P-O bond was greater than that of Al-O bond.
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