From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayers

2020 ◽  
Vol 22 (8) ◽  
pp. 4387-4401
Author(s):  
Thong Nguyen-Minh Le ◽  
Cheng-chau Chiu ◽  
Jer-Lai Kuo
Keyword(s):  
Monte Carlo ◽  
Dft Calculations ◽  
Hydrogen Storage ◽  
Monte Carlo Simulations ◽  
Electronic Properties ◽  
Thermodynamic Modeling ◽  
Kinetic Monte Carlo ◽  
Hydrogen Sensor ◽  
Kinetic Monte Carlo Simulations

Analysis of the thermodynamics, kinetics and electronic properties of Sc2C shows that it may be more suitable as a hydrogen sensor than for hydrogen storage.

Understanding the ionic conductivity maximum in doped ceria: trapping and blocking

2018 ◽  
Vol 20 (21) ◽  
pp. 14291-14321 ◽  
Author(s):  
Julius Koettgen ◽  
Steffen Grieshammer ◽  
Philipp Hein ◽  
Benjamin O. H. Grope ◽  
Masanobu Nakayama ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ionic Conductivity ◽  
Dft Calculations ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Doped Ceria ◽  
Kinetic Monte Carlo Simulations

Ionic conductivity is systematically predicted by only a few migration energies from first-principles DFT calculations combined with Kinetic Monte Carlo simulations.

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