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 ◽  
Jan Rossmeisl ◽  
...  
Keyword(s):  
Machine Learning ◽  
Co Oxidation ◽  
Elemental Composition ◽  
Oxidation Reaction ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Co Oxidation Reaction ◽  
The Relationship

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.

Machine learning-enabled identification of new medium to high entropy alloys with solid solution phases

2021 ◽  
Vol 197 ◽  
pp. 110623
Author(s):  
Ujjawal Kumar Jaiswal ◽  
Yegi Vamsi Krishna ◽  
M.R. Rahul ◽  
Gandham Phanikumar
Keyword(s):  
Machine Learning ◽  
Solid Solution ◽  
High Entropy Alloys ◽  
High Entropy

scholarly journals The phase selection via machine learning in high entropy alloys

2019 ◽  
Vol 37 ◽  
pp. 299-305 ◽  
Author(s):  
Nan Qu ◽  
Yichuan Chen ◽  
Zhonghong Lai ◽  
Yong Liu ◽  
Jingchuan Zhu
Keyword(s):  
Machine Learning ◽  
High Entropy Alloys ◽  
Phase Selection ◽  
High Entropy

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

Activity, stability, and deactivation behavior of supported Au/TiO2 catalysts in the CO oxidation and preferential CO oxidation reaction at elevated temperatures

2009 ◽  
Vol 267 (1) ◽  
pp. 78-88 ◽  
Author(s):  
Yvonne Denkwitz ◽  
Birgit Schumacher ◽  
Gabriela Kučerová ◽  
R. Jürgen Behm
Keyword(s):  
Co Oxidation ◽  
Oxidation Reaction ◽  
Elevated Temperatures ◽  
Preferential Co Oxidation ◽  
Co Oxidation Reaction

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

Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning

2021 ◽  
Vol 199 ◽  
pp. 110723
Author(s):  
Yonggang Yan ◽  
Dan Lu ◽  
Kun Wang
Keyword(s):  
Machine Learning ◽  
Single Phase ◽  
High Entropy Alloys ◽  
High Entropy

Designing Hexagonal Close Packed High Entropy Alloys using Machine Learning

2021 ◽  
Author(s):  
Akhil Bejjipurapu ◽  
Anurag Bajpai ◽  
Nilesh Prakash Gurao ◽  
Krishanu Biswas
Keyword(s):  
Machine Learning ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Hexagonal Close Packed
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