Insight into the Reaction Mechanism of the Reduction of NO by H2 on the Singly Dispersed Bimetallic Pt(Rh)Co4/Co3O4 Catalysts: A First-Principles Study

2020 ◽  
Vol 124 (18) ◽  
pp. 9908-9916 ◽  
Author(s):  
Xin Jin ◽  
Hong Wen ◽  
Jing-yao Liu
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Reduction Of No ◽  
First Principles Study ◽  
Insight Into

Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

2015 ◽  
Vol 3 (15) ◽  
pp. 8002-8014 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
Pinwen Guan ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Comprehensive Properties ◽  
Insight Into

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

First Principles Study of the Influence of the Local Steric Environment on the Incorporation and Migration of NO in a-SiO2

2019 ◽  
Vol 963 ◽  
pp. 194-198
Author(s):  
Manesh V. Mistry ◽  
Jonathon Cottom ◽  
K. Patel ◽  
A.M. El-Sayed ◽  
Gregor Pobegen ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Diffusion Paths ◽  
Dft Simulations ◽  
And Migration ◽  
Insight Into

The NO anneal has been shown to effectively remove 99% of defects in SiC based devices. However, the details of interactions of NO molecules with amorphous (a)-SiO2 and SiC/SiO2 interface are still poorly understood. We use DFT simulations to investigate the NO incorporation energies in a-SiO2, and how these are affected by the steric environment. The results explain the ease with which NO molecules incorporate into a-SiO2 and give an insight into the diffusion paths they take during annealing. We highlight the importance of exhaustive sampling for exploring NO diffusion pathways.

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

First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

2019 ◽  
Vol 123 (26) ◽  
pp. 5633-5639 ◽  
Author(s):  
Megumi Kayanuma ◽  
Mitsuo Shoji ◽  
Kenji Furuya ◽  
Katsumasa Kamiya ◽  
Yuri Aikawa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Graphene Surface ◽  
First Principles Study
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