From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and ScC monolayers

In this study, we have examined the adsorption properties of hydrogen on pristine Sc 2 C monolayers by DFT calculations. Based on these calculations, we have proposed a thermodynamic model to estimate the hydrogen storage capability within the typical ranges for the operating temperature and pressur...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-02, Vol.22 (8), p.4387-441
Hauptverfasser:	Le, Thong Nguyen-Minh, Chiu, Cheng-chau, Kuo, Jer-Lai
Format:	Artikel
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