Abstract
Using density functional theory to study the activity of the first O–H in water activated by Ga–In and Ga–Sn clusters, and using displacement energy to explore the solubility of aluminum in Ga–In and Ga–Sn, the experimental phenomena of reaction rate and crack size were theoretically explained. Then the theoretical results were validated by the following well-designed experiments. We hope this study could provide theoretical support and guidance for the development of aluminum alloys with better hydrogen production properties in the future.
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