Surface structure and phase transition of K adsorption on Au(111): By ab initio atomistic thermodynamics

2012 ◽  
Vol 136 (4) ◽  
pp. 044510 ◽  
Author(s):  
Li-Yong Gan ◽  
Ren-Yu Tian ◽  
Xiao-Bao Yang ◽  
Yu-Jun Zhao
Keyword(s):  
Phase Transition ◽  
Ab Initio ◽  
Surface Structure ◽  
Atomistic Thermodynamics

An ab initio thermodynamics study of cobalt surface phases under ethanol steam reforming conditions

2014 ◽  
Vol 4 (9) ◽  
pp. 3379-3389 ◽  
Author(s):  
Wenjia Luo ◽  
Aravind Asthagiri
Keyword(s):  
Ab Initio ◽  
Surface Structure ◽  
Steam Reforming ◽  
Structure Evolution ◽  
Ethanol Steam Reforming ◽  
Surface Phases ◽  
Atomistic Thermodynamics ◽  
Ethanol Steam

A combination of DFT and ab initio atomistic thermodynamics study illustrated the surface structure evolution of Co0/Co2+ catalysts under ethanol steam reforming conditions.

Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis

2020 ◽  
Vol 22 (1) ◽  
pp. 28-38 ◽  
Author(s):  
Xing Wang ◽  
Jeroen A. van Bokhoven ◽  
Dennis Palagin
Keyword(s):  
Stability Analysis ◽  
Ab Initio ◽  
Surface Structure ◽  
Phase Diagrams ◽  
Environmental Conditions ◽  
Oxidation States ◽  
Local Coordination ◽  
Atomistic Thermodynamics ◽  
Thermodynamics Modeling ◽  
Platinum Species

Ab initio atomistic thermodynamics modeling demonstrated that atomically dispersed platinum species on ceria adopt a range of local coordination configurations and oxidation states that depend on the surface structure and environmental conditions.

Exploration of phase transition in Th2C under pressure: An Ab-initio investigation

2018 ◽  
Author(s):  
B. D. Sahoo ◽  
K. D. Joshi ◽  
T. C. Kaushik
Keyword(s):  
Phase Transition ◽  
Ab Initio

Ab-initio investigation of crystal structure and pressure induced phase transition in ThO2 and PuO2

2021 ◽  
pp. 102579
Author(s):  
Shilpa Singh ◽  
Yogesh Sonvane ◽  
K.A. Nekrasov ◽  
A.S. Boyarchenkov ◽  
A. Ya. Kupryazhkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Ab Initio
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