Density Functional Theory Study of the Oxygen Chemistry and NO Oxidation Mechanism on Low-Index Surfaces of SmMn2O5 Mullite

ACS Catalysis ◽  
2015 ◽  
Vol 5 (8) ◽  
pp. 4913-4926 ◽  
Author(s):  
Zhengzheng Chen ◽  
Xiao Liu ◽  
Kyeongjae Cho ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxidation Mechanism ◽  
No Oxidation ◽  
Density Functional Theory Study ◽  
Functional Theory

Understanding the carbon-monoxide oxidation mechanism on ultrathin palladium nanowires: a density functional theory study

Nanoscale ◽  
2016 ◽  
Vol 8 (4) ◽  
pp. 2041-2045 ◽  
Author(s):  
Po-Yu Yang ◽  
Shin-Pon Ju ◽  
Zhu-Min Lai ◽  
Jenn-Sen Lin ◽  
Jin-Yuan Hsieh
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Density Functional ◽  
Dft Calculation ◽  
Oxidation Mechanism ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Palladium Nanowires ◽  
Co Oxidation Mechanism

The CO oxidation mechanism catalyzed by ultrathin helical palladium nanowires (PdNW) was investigated by density functional theory (DFT) calculation.

Oxidation of NO on Pt/M (M = Pt, Co, Fe, Mn): a first-principles density functional theory study

2015 ◽  
Vol 5 (2) ◽  
pp. 882-886 ◽  
Author(s):  
Ryan Lacdao Arevalo ◽  
Kohei Oka ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Hiroyoshi Maekawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
No Oxidation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oxidation Of No

Pt overlayer on 3d transition metals show promising properties for NO oxidation.

Sign in / Sign up

Export Citation Format

Share Document