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
Author(s):  
Randy Jalem ◽  
Yoshitaka Tateyama
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolytes ◽  
Density Functional ◽  
Computational Investigation ◽  
Functional Theory ◽  
Superionic Conductivity ◽  
Aliovalent Cation

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

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...

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

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

Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

2015 ◽  
Vol 17 (45) ◽  
pp. 30598-30605 ◽  
Author(s):  
Ming-Kai Hsiao ◽  
Chia-Hao Su ◽  
Ching-Yang Liu ◽  
Hui-Lung Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Computational Investigation ◽  
Functional Theory ◽  
Nh3 Adsorption ◽  
Tungsten Metal

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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