scholarly journals Phonons, phase transitions and thermal expansion in LiAlO2: an ab initio density functional study

2018 ◽  
Vol 20 (17) ◽  
pp. 12248-12259 ◽  
Author(s):  
Baltej Singh ◽  
M. K. Gupta ◽  
R. Mittal ◽  
S. L. Chaplot
Keyword(s):  
Free Energy ◽  
Thermal Expansion ◽  
Phase Transitions ◽  
Ab Initio ◽  
Gibbs Free Energy ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

Ab initio calculation of Gibbs free energy, including phonon entropy, is used to determine the stability of various phases of LiAlO2.

Ab-initio density functional study of defect-free and defective CdO

2005 ◽  
Vol 2 (10) ◽  
pp. 3548-3551 ◽  
Author(s):  
R. Ferro ◽  
J. A. Rodríguez ◽  
M. Verstraete ◽  
V. Solomko ◽  
P. Bertrand
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

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