摘要
The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theoretical models of Mn-substituted AFN have been built and optimized to obtain their stable conformation. In terms of the host-guest non-bonding interaction and the framework energies, the Mn(Ⅱ)-substituted sites and the bonded sites of two H2O molecules can be well predicted for MnAPO-14. The simulated structure is in good agreement with that of experimental MnAPO-14. Calculation results suggest that the replacement site of Al by Mn(Ⅱ) atom in AFN is dramatically effected by the guest molecules of organic templating resided in the channels, which is corresponding to the host-guest charge-density matching principle. This work will be helpful for the better understanding the structures of metal-substituted microporous materials.
The structure of manganese(Ⅱ)-substituted aluminophosphate MnAPO-14 with AFN zeotype has been investigated by computational simulation in Cerius2 package. Starting from reported structure of MnAPO-14, total 28 theoretical models of Mn-substituted AFN have been built and optimized to obtain their stable conformation. In terms of the host-guest non-bonding interaction and the framework energies, the Mn(Ⅱ)-substituted sites and the bonded sites of two H2O molecules can be well predicted for MnAPO-14. The simulated structure is in good agreement with that of experimental MnAPO-14. Calculation results suggest that the replacement site of Al by Mn(Ⅱ) atom in AFN is dramatically effected by the guest molecules of organic templating resided in the channels, which is corresponding to the host-guest charge-density matching principle. This work will be helpful for the better understanding the structures of metal-substituted microporous materials.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2005年第6期889-892,F009,共5页
Chinese Journal of Inorganic Chemistry
基金
国家重点基础研究资助项目(No.G2000077507)。
