Catalytic reduction of N 2 O by CO over Pt l Au − m clusters: A first-principles study

2015 ◽  
Vol 24 (9) ◽  
pp. 098201 ◽  
Author(s):  
Hong Mi ◽  
Shi-Hao Wei ◽  
Xiang-Mei Duan ◽  
Xiao-Yin Pan
Keyword(s):  
First Principles ◽  
Catalytic Reduction ◽  
First Principles Study

Effect of Subsurface Oxygen on Selective Catalytic Reduction of NO by H2 on Pt(100): A First-Principles Study

2015 ◽  
Vol 119 (44) ◽  
pp. 24819-24826 ◽  
Author(s):  
Li-yuan Huai ◽  
Hui Wang ◽  
Chao-zheng He ◽  
Hong Wen ◽  
Wen-cai Yi ◽  
...  
Keyword(s):  
Selective Catalytic Reduction ◽  
First Principles ◽  
Catalytic Reduction ◽  
Reduction Of No ◽  
First Principles Study ◽  
Subsurface Oxygen

Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

2017 ◽  
Vol 19 (43) ◽  
pp. 29278-29286 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei ◽  
Da-Yin Hua
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Catalytic Reduction ◽  
Density Functional Theory Calculations ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
First Principles Study ◽  
Gold Platinum

The catalytic properties of the magic gold–platinum bimetallic clusters (Au4Pt2 and Au6Pt) for the reduction of SO2 by CO, without or with preadsorbing CO molecules, are investigated using density functional theory calculations.

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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