Citation:
Yuan Shu-Ping, Wang Jian-Guo, Li Yong-Wang, Peng Shao-Yi. Ab initio Study on B, Al or Ga Isomorphously Substituted Mordenites[J]. Acta Physico-Chimica Sinica,
;2001, 17(09): 811-816.
doi:
10.3866/PKU.WHXB20010910
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The siting of B, Al or Ga and the bridging hydroxyl group in mordenite framework were studied by using ab initio HartreeFock methods. The influence of the presence of B or Ga in the framework on the Bronsted acidity of mordenite was investigated. It was shown that energetically, heteroatoms including B,Al or Ga prefer the same Tsites, T3 and T4, when replacing Si in mordenite framework. For the preferred substitution site T4, the chargecompensating proton prefers to attach to O10 in case of Al and Ga substitution while the proton prefers to bond with O2 or O10 in case of B substitution. The proton affinity calculations showed that the acidity of isomorphously substituted mordenite increases in the order:BMORGaMOR< AlMOR.
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