First-Principles Study of Interaction between Molecules and Lewis Acid Zeolites Manipulated by Injection of Energized Charge Carriers

2021 ◽  
Author(s):  
Tien Le ◽  
Bin Wang
Keyword(s):  
Lewis Acid ◽  
First Principles ◽  
Charge Carriers ◽  
First Principles Study ◽  
Acid Zeolites

Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first principles study

2015 ◽  
Vol 15 (10) ◽  
pp. 1271-1277 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Arvin Shadravan ◽  
Amir Abbas Soleymani ◽  
Nazanin Motaghedi
Keyword(s):  
Lewis Acid ◽  
First Principles ◽  
Surface Interaction ◽  
Boron Compounds ◽  
Acid Base ◽  
Base Surface ◽  
First Principles Study ◽  
Doped Graphene

Electronic and thermodynamic properties of native point defects in V2O5: a first-principles study

2021 ◽  
Author(s):  
Lappawat Ngamwongwan ◽  
Ittipon Fongkaew ◽  
Sirichok Jungthawan ◽  
Pussana Hirunsit ◽  
Sukit Limpijumnong ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Point Defects ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Charge Carriers ◽  
Native Point Defects ◽  
First Principles Study

Dominant oxygen vacancies at synthesized conditions provide electron polarons as charge carriers in V2O5.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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