Journal
APPLIED SURFACE SCIENCE
Volume 641, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2023.158560
Keywords
Hydrogen storage; MXene; Machine learning; Multi-scale simulations
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In this study, a multiscale workflow was proposed to computationally screen a large number of MXene compounds for hydrogen storage under near ambient conditions. By training neural networks and validating through simulations, it was found that ScYC exhibits a high hydrogen storage capacity.
To better understand the recent experiment on hydrogen storage in MXene multilayers [Nature Nanotechnol. 2021, 16, 331], we propose a multiscale workflow to computationally screen 23,857 compounds of MXene for hydrogen storage in near ambient condition. By using density functional theory simulation to produce the dataset, we trained physics-informed atomistic line graph neural networks to predict hydrogen's adsorption performance on MXenes, which is further validated through grand canonical Monte Carlo simulation. As a result, ScYC is identified to exhibit a hydrogen storage capacity of 5.7 wt% at 230 K and 100 bar, showing the promise for hydrogen storage.
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