scholarly journals Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27856-27863
Author(s):  
Mingming Luo ◽  
Zhao Liang ◽  
Chao Liu ◽  
Xiaopeng Qi ◽  
Mingwei Chen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Co Oxidation Reaction ◽  
Doped Graphene ◽  
First Time

The various COOR mechanisms on MnN2-doped graphene (MnN2C2: MnN2C2-hex, MnN2C2-opp, MnN2C2-pen) were investigated for the first time.

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

Atomically dispersed Au catalysts supported on CeO2 foam: controllable synthesis and CO oxidation reaction mechanism

Nanoscale ◽  
2017 ◽  
Vol 9 (43) ◽  
pp. 16817-16825 ◽  
Author(s):  
Hao Wang ◽  
Jianhua Shen ◽  
Jianfei Huang ◽  
Tengjing Xu ◽  
Jingrun Zhu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Co Adsorption ◽  
Controllable Synthesis ◽  
Co Oxidation Reaction

The Au atoms on CeO2 foam are a more stable site for CO adsorption on the catalysts.

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

scholarly journals CO oxidation catalysed by Pd-based bimetallic nanoalloys

2015 ◽  
Vol 17 (42) ◽  
pp. 28010-28021 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Energy Barriers ◽  
Functional Theory ◽  
Global Geometry ◽  
Co Oxidation Reaction

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys.

Sign in / Sign up

Export Citation Format

Share Document