Computational Screening of Single-Atom Electrocatalysts for Oxygen Reduction Reaction By Machine Learning Algorithm

2019 ◽  
Keyword(s):  
Machine Learning ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Learning Algorithm ◽  
Reduction Reaction ◽  
Single Atom ◽  
Machine Learning Algorithm ◽  
Computational Screening

Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction

2020 ◽  
Vol 8 (37) ◽  
pp. 19319-19327 ◽  
Author(s):  
Lei Li ◽  
Rao Huang ◽  
Xinrui Cao ◽  
Yuhua Wen
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Single Atom ◽  
Nitrogen Doped ◽  
Single Atoms ◽  
Computational Screening ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Transition metal single atoms anchored on nitrogen-doped graphene toward the oxygen reduction reaction have been screened.

Directly predicting limiting potentials from easily obtainable physical properties of graphene-supported single-atom electrocatalysts by machine learning

2020 ◽  
Vol 8 (11) ◽  
pp. 5663-5670 ◽  
Author(s):  
Shiru Lin ◽  
Haoxiang Xu ◽  
Yekun Wang ◽  
Xiao Cheng Zeng ◽  
Zhongfang Chen
Keyword(s):  
Machine Learning ◽  
Oxygen Reduction Reaction ◽  
Physical Properties ◽  
Oxygen Reduction ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Single Atom

The oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) are three critical reactions for energy-related applications, such as water electrolyzers and metal–air batteries.

Computational screening for high-activity MoS2 monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal

2017 ◽  
Vol 5 (20) ◽  
pp. 9842-9851 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Qinghai Cai ◽  
Fengyu Li
Keyword(s):  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
High Activity ◽  
High Efficiency ◽  
Reduction Reaction ◽  
Single Atom ◽  
Mos2 Monolayer ◽  
Substitutional Doping ◽  
Computational Screening

By means of DFT computations we have proposed that Cu-doped MoS2 monolayer is a promising single-atom-catalyst with high efficiency for the ORR.

scholarly journals Fabricating high-loading Fe-N4 single-atom catalysts for oxygen reduction reaction by carbon-assisted pyrolysis of metal complexes

2021 ◽  
Vol 42 (5) ◽  
pp. 753-761
Author(s):  
Jun-Sheng Jiang ◽  
He-Lei Wei ◽  
Ai-Dong Tan ◽  
Rui Si ◽  
Wei-De Zhang ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Metal Complexes ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
High Loading ◽  
Single Atom
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