Single Pd Atom Embedded in CeO2(111) for NO Reduction with CO: A First-Principles Study

2014 ◽  
Vol 118 (23) ◽  
pp. 12216-12223 ◽  
Author(s):  
Wu-Chen Ding ◽  
Xiang-Kui Gu ◽  
Hai-Yan Su ◽  
Wei-Xue Li
Keyword(s):  
First Principles ◽  
No Reduction ◽  
First Principles Study

scholarly journals NO reduction over an Al-embedded MoS2 monolayer: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (67) ◽  
pp. 38973-38981 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Safa Heydari
Keyword(s):  
First Principles ◽  
No Reduction ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
Novel Catalyst

By performing first-principles calculations, we introduce a stable and novel catalyst for the conversion of NO and CO molecules into N2O and CO2 using Al-doped MoS2.

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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