{"paper":{"title":"Tuning the hydrogen desorption of Mg(BH$_4$)$_2$ through Zn alloying","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D. Harrison, T. Thonhauser","submitted_at":"2014-10-03T14:17:08Z","abstract_excerpt":"We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH$_4$)$_2$ using $\\it{ab\\ initio}$ simulations. In particular, we investigate formation/reaction enthalpies/entropies for a number of compounds and reactions at a wide range of temperatures and Zn concentrations in Mg$_{1-x}$Zn$_x$(BH$_4$)$_2$. Our results show that the thermodynamic stability of the resulting material can be significantly lowered through Zn alloying. We find that e.g. the solid solution Mg$_{2/3}$Zn$_{1/3}$(BH$_4$)$_2$ has a reaction enthalpy for the complete hydrogen desorption of only 25.3 kJ/mo"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1410.0858","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}