Role of the Zn atomic arrangements in enhancing the activity and stability of the kinked Cu(2 1 1) site in CH3OH production by CO2 hydrogenation and dissociation: First-principles microkinetic modeling study

2019 ◽  
Vol 373 ◽  
pp. 336-350 ◽  
Author(s):  
Deok Yeon Jo ◽  
Min Woo Lee ◽  
Hyung Chul Ham ◽  
Kwan-Young Lee
Keyword(s):  
First Principles ◽  
Co2 Hydrogenation ◽  
Microkinetic Modeling ◽  
Modeling Study

Revealing the boosting role of NO for soot combustion over CeO2(111): A first-principles microkinetic modeling

2021 ◽  
Vol 509 ◽  
pp. 111582
Author(s):  
Binghu Zhang ◽  
Jianfu Chen ◽  
Guisheng Wu ◽  
Yun Guo ◽  
Haifeng Wang
Keyword(s):  
First Principles ◽  
Soot Combustion ◽  
Microkinetic Modeling

Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

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