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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 shu

Ab initio Study on B, Al or Ga Isomorphously Substituted Mordenites

1.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry,Chinese Academy of Sciences, Taiyuan　030001

Received Date: 7 March 2001
Available Online: 15 September 2001

The siting of B, Al or Ga and the bridging hydroxyl group in mordenite framework were studied by using ab initio HartreeFock 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 Tsites, T3 and T4, when replacing Si in mordenite framework. For the preferred substitution site T4, the chargecompensating 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:BMORGaMOR< AlMOR.
- B, Al or Ga;Isomorphous substitution;Mordenite;Acidity;Ab initio
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