Computational Investigation on the Role of Aliovalent Cation Dopants to the Na+ Ion Superionic Conductivity of Na3SbS4 Solid Electrolytes By Density Functional Theory Methods

2021 ◽  
Vol MA2021-02 (3) ◽  
pp. 257-257
Randy Jalem ◽  
Yoshitaka Tateyama
2021 ◽  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

2021 ◽  
Mojtaba Alipour ◽  
Parisa Fallahzadeh

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

2015 ◽  
Vol 17 (45) ◽  
pp. 30598-30605 ◽  
Ming-Kai Hsiao ◽  
Chia-Hao Su ◽  
Ching-Yang Liu ◽  
Hui-Lung Chen

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

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