Plane-Wave Density Functional Theory Study on the Structural and Energetic Properties of Cation-Disordered Mg−Al Layered Double Hydroxides

2010 ◽  
Vol 114 (27) ◽  
pp. 7369-7376 ◽  
Author(s):  
Hong Yan ◽  
Min Wei ◽  
Jing Ma ◽  
David G. Evans ◽  
Xue Duan
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Layered Double Hydroxides ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Energetic Properties ◽  
Double Hydroxides

Density Functional Theory Investigating Interlayer Structure and Ion-Exchange Properties of Mg/Al Layered Double Hydroxides

2011 ◽  
Vol 239-242 ◽  
pp. 2293-2296 ◽  
Author(s):  
Guo Xiang Pan ◽  
Feng Cao ◽  
Jin Tian Yang ◽  
Zhe Ming Ni ◽  
Pei Song Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Layered Double Hydroxides ◽  
Density Functional ◽  
Interlayer Spacing ◽  
Mulliken Charge ◽  
Functional Theory ◽  
Host Layer ◽  
Interlayer Structure ◽  
Double Hydroxides

The two-sheets model was proposed to investigate interlayer structure and properties of Mg/Al layered double hydroxides (LDHs) containing F-, Cl-, Br-, I- and OH- using density functional theory (DFT). The results show that four types of halogen anions in the interlayer of LDHs have the same configurations due to simple sphere structures of isolated anions. As the size of halide anions increasing, the interlayer spacing dc increase. Mulliken charge analysis illustrates that the host layers interact with the guest anions by the electrostatic interaction and hydrogen bonding, and the charge transfers from anions to layers. The frontier orbital of the host layer interacts with that of the guest anions, and the electron transfers from HOMO of anions to LUMO of the host layer. Moreover, the order in the absolute value of binding energy is: OH- >F- >Cl- >Br- >I-, that remains consistent with ion-exchange ability of LDHs reported.

scholarly journals How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides

2017 ◽  
Vol 121 (4) ◽  
pp. 2211-2220 ◽  
Author(s):  
Tiago L. P. Galvão ◽  
Cristina S. Neves ◽  
Mikhail L. Zheludkevich ◽  
José R. B. Gomes ◽  
João Tedim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Layered Double Hydroxides ◽  
Density Functional ◽  
Functional Theory ◽  
Surface Energies ◽  
Double Hydroxides
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