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Stability, Electronic Structure, and Dehydrogenation Properties of Pristine and Doped 2D MgH2 by the First Principles Study

College of Science, Beijing University of Chemical Technology, Beijing 100029, China
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Metals 2018, 8(7), 482; https://doi.org/10.3390/met8070482
Received: 30 May 2018 / Revised: 15 June 2018 / Accepted: 18 June 2018 / Published: 25 June 2018
(This article belongs to the Special Issue First-Principles Approaches to Metals, Alloys, and Metallic Compounds)
Based on first principles calculations, we theoretically predict the new two-dimensional (2D) MgH2. The thermodynamic stability, partial density of states, electron localization function, and Bader charge of pure and the transition metal (Ti, V, and Mn) doped 2D MgH2 are investigated. The results show that all the systems are dynamically stable, and the dehydrogenation properties indicate that the decomposition temperature can be reduced by introducing the transition metal, and the Mn doped system exhibits good performance for better hydrogen storage and dehydrogenation kinetics. View Full-Text
Keywords: 2D MgH2; hydrogen storage; first principles; dehydrogenation kinetics 2D MgH2; hydrogen storage; first principles; dehydrogenation kinetics
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MDPI and ACS Style

Gong, X.; Shao, X. Stability, Electronic Structure, and Dehydrogenation Properties of Pristine and Doped 2D MgH2 by the First Principles Study. Metals 2018, 8, 482.

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