Predictions of adsorption energies of methane-related species on Cu-based alloys through machine learning

Predictions of adsorption energies of methane-related species on Cu-based alloys through machine learning

Recent studies show that the adsorption energy can be used as a descriptor of the catalytic activity in methane direct conversion. We develop Gaussian process regression models to predict DFT-calculated adsorption energies of CH4 related species – CH3, CH2, CH, C, and H – on Cu-based alloys from ele...

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Bibliographic Details
Main Authors: Yun Zhang, Xiaojie Xu
Format: Article
Language:English
Published: Elsevier 2021-03-01
Series:Machine Learning with Applications
Subjects:
Adsorption energy
Catalysis
Methane conversion
Machine learning
Gaussian process regression
Online Access:http://www.sciencedirect.com/science/article/pii/S2666827020300104

Internet

http://www.sciencedirect.com/science/article/pii/S2666827020300104

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