scholarly journals Theoretical study of density functional of confined CO oxidation reaction between bilayer graphene

2019 ◽  
Vol 68 (21) ◽  
pp. 218101
Author(s):  
Shu-Wen Cui ◽  
Lu Li ◽  
Lian-Jia Wei ◽  
Ping Qian
Keyword(s):  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Theoretical Study ◽  
Bilayer Graphene ◽  
Co Oxidation Reaction

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 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.

scholarly journals Exploring the Relationship between the CO Oxidation Reaction and the Elemental Composition in Electrocatalysts with Machine Learning - a Case Study of PtRuPdRhAu High Entropy Alloys

2021 ◽  
Author(s):  
Vladislav Mints ◽  
Jack Pedersen ◽  
Alexander Bagger ◽  
Jonathan Quinson ◽  
Andy Anker ◽  
...  
Keyword(s):  
Machine Learning ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Hydrogen Oxidation ◽  
Bayesian Optimization ◽  
High Entropy Alloy ◽  
Onset Potential ◽  
High Entropy ◽  
Co Oxidation Reaction

In recent years, the development of complex multi-metallic nanomaterials like high entropy alloy (HEA) catalysts has gained popularity. Composed of 5 or more metals, the compositions of HEAs exhibit extreme diversity. This is both a promising avenue to identify new catalysts and a severe constraint on their preparation and study. To address the challenges related to the preparation, study and optimization of HEAs, machine learning solutions are attractive. In this paper, the composition of PtRuPdRhAu hydrogen oxidation catalysts is optimized for the CO oxidation reaction. This is achieved by constructing a dataset using Bayesian optimization as guidance. For this quinary nanomaterial, the best performing composition was found within the first 35 experiments. However, the dataset was expanded until a total of 68 samples were investigated. This final dataset was used to construct a random forest regression model and a linear model. These machine learned models were used to assess the relationships between the concentrations of the consituent elements and the CO oxidation reaction onset potential. The onset potentials were found to correlate with the composition dependent adsorption energy of *OH obtained from density functional theory. This study demonstrates, how machine learning can be employed in an experimental setting to investigate the vast compositional space of HEAs.

Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55867-55877 ◽  
Author(s):  
Wenping Zeng ◽  
Jian Tang ◽  
Pu Wang ◽  
Yong Pei
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Model Systems ◽  
Dft Studies ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Adsorbed Co

Using the icosahedra M13 (M = Au, Ag, Cu, Pt, Pd) and heteroatom doped Au18M clusters as model systems, the role of the co-adsorbed CO molecule played in the CO oxidation reaction is explored on the basis of density functional theory (DFT) calculations.

A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17172-17178 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Parisa Nematollahi ◽  
Roghaye Nurazar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Comparative Study ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Co Oxidation Reaction ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms over B12N12 and B11N12C nanocages.

Transient Experiments on CO2Formation by the CO Oxidation Reaction over Oxygen-Rich Ru(0001) Surfaces

1999 ◽  
Vol 103 (30) ◽  
pp. 6267-6271 ◽  
Author(s):  
A. Böttcher ◽  
M. Rogozia ◽  
H. Niehus ◽  
H. Over ◽  
G. Ertl
Keyword(s):  
Co Oxidation ◽  
Oxidation Reaction ◽  
Co Oxidation Reaction ◽  
Transient Experiments

Synthesis of silica supported AuCu nanoparticle catalysts and the effects of pretreatment conditions for the CO oxidation reaction

2011 ◽  
Vol 13 (7) ◽  
pp. 2571 ◽  
Author(s):  
J. Chris Bauer ◽  
David Mullins ◽  
Meijun Li ◽  
Zili Wu ◽  
E. Andrew Payzant ◽  
...  
Keyword(s):  
Co Oxidation ◽  
Oxidation Reaction ◽  
Nanoparticle Catalysts ◽  
Co Oxidation Reaction ◽  
Pretreatment Conditions
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