Comprehensive improvement of AB2 hydrogen storage alloy: Substitution of rare earth elements for different A-side alloys

Rare earth substitution enhances the activation, absorption/desorption properties of hydrogen storage alloys, a crucial research area. Despite the extensive variety of A-site elements in multicomponent alloys, there remains a scarcity of reports on how to enhance the hydrogen storage capacity of alloys by substituting different elements with rare earth elements at the A-site, which needs to be further explored. In this study, the AB2 type Ti-Mn based hydrogen storage alloy was selected as the research object, and the effect of replacing different elements in the A-position by rare earth elements with equal atomic ratios was systematically analyzed by replacing the hydrogen absorption elements Ti/Zr with the rare earth metal Ce. The result reveals that Ce substitution significantly enhances the hydrogen storage and cyclic performance of the alloys, with Ce substituting for Ti showing superior performance. Theoretical calculations indicate that Ce substitution for Ti in alloys leads to lower formation energy and easier hydrogen absorption than Ce substitution for Zr. Beyond the influence of the Lundin's theory, this work proposes for the first time that the difference in electronegativity between substituent elements may one of the crucial factors affecting the hydrogen storage performance of alloys. The greater difference in electronegativity may lead to a higher hydrogen storage capacity of the hydrogen storage alloy. This opens a new avenue for research into doping/substitution modifications of hydrogen storage alloy elements. These findings not only enrich the knowledge on element doping modification but offer valuable insights for future research on rare earth-doped modification of hydrogen storage alloys.