Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis

2021 ◽  
pp. 149780
Author(s):  
Mingming Luo ◽  
Chao Liu ◽  
Meiling Liu ◽  
Shaik Gouse Peera ◽  
Tongxiang Liang
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory ◽  
Catalytic Mechanisms

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

2016 ◽  
Vol 55 (10) ◽  
pp. 4941-4950 ◽  
Author(s):  
Kevin P. Browne ◽  
Katie A. Maerzke ◽  
Nicholas E. Travia ◽  
David E. Morris ◽  
Brian L. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15696-15705 ◽  
Author(s):  
Fengyu Li ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Low Cost ◽  
Functional Theory ◽  
Dft Computations

By means of density functional theory (DFT) computations, we systemically investigated CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C2N monolayer (Cu2@C2N), and we compared it with its monometallic counterpart Cu1@C2N.

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