Siting of B, Al, Ga or Zn and bridging hydroxyl groups in mordenite: an ab initio study
✍ Scribed by Shuping Yuan; Jianguo Wang; Yongwang Li; Shaoyi Peng
- Book ID
- 104421520
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 184 KB
- Volume
- 175
- Category
- Article
- ISSN
- 1381-1169
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✦ Synopsis
The siting of B, Al, Ga or Zn and bridging OH groups in the framework of mordenite was studied by ab initio Hartree-Fock MO methods. The basis set effect on the calculation results was investigated in details. It was shown that heteroatoms including B, Al, Ga and Zn prefer the same T sites, T 3 and T 4 , when replacing Si in mordenite framework. The presence of the charge-balancing protons does not influence the siting sites of heteroatoms, but stabilizes the structure of the substituted clusters. For the two preferred substitution sites T 3 and T 4 , the charge-compensating protons prefer to attach to O 9 and O 10 , respectively, in case of B, Al or Ga substitution. For Zn substitution at T 3 or T 4 site, the two charge-compensating protons favor bonding with O 9 and O 1 or O 10 and O 2 , respectively.