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Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism

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We have studied Na-Li-H compositions by mixing cations of Na and Li under high pressure using ab initio random structure searching and cluster expansion techniques. We have found that high… Click to show full abstract

We have studied Na-Li-H compositions by mixing cations of Na and Li under high pressure using ab initio random structure searching and cluster expansion techniques. We have found that high pressure...

Keywords: hydrogen storage; lightweight ternary; polyhydrides hydrogen; ternary polyhydrides; storage mechanism; formation lightweight

Journal Title: Journal of Physical Chemistry C
Year Published: 2021

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