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.

The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation

2016 ◽  
Vol 18 (4) ◽  
pp. 3322-3330 ◽  
Author(s):  
Ken-Huang Lin ◽  
Shin-Pon Ju ◽  
Jia-Yun Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Oxidation Mechanism ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Calculation ◽  
Co Oxidation Mechanism

Two CO oxidation reactions (CO + O2 → CO2 + O and CO + O → CO2) were considered in the Eley–Rideal (ER) reaction mechanism.

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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