DFT-Based Simulation and Experimental Validation of the Topotactic Transformation of MgAl Layered Double Hydroxides
Zhang Shi-Tong
Dou Yibo
Zhou Junyao
Pu Min
Yan Hong
Wei Min
Evans David G.
Duan Xue
· 2016
期刊名称：
ChemPhysChem
2016 年
摘要：
The thermal topotactic transformation mechanism of MgAl layered double hydroxides (LDHs) is investigated by a combined theoretical and experimental study. Thermogravimetric differential thermal analysis (TG-DTA) results reveal that the LDH phase undergoes four key endothermic events at 230, 330, 450, and 800 ?°C. DFT calculations show that the LDH decomposes into CO
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