{Reference Type}: Journal Article
{Title}: Investigation on hydrogenation performance of Mg17Al12 by adding Y.
{Author}: Ning H;Wei G;Chen J;Meng Z;Wang Z;Lan Z;Huang X;Chen J;Qing P;Liu H;Zhou W;Guo J;
{Journal}: Sci Rep
{Volume}: 14
{Issue}: 1
{Year}: 2024 Aug 5
{Factor}: 4.996
{DOI}: 10.1038/s41598-024-69189-7
{Abstract}: The mechanism of Y on H/H2 adsorption performance of Mg17Al12 were studied by the density functional theory. We obtained that for the Y-adsorbed systems, Y tended to occupy on the bridge site between adjacent Mg atoms. For the Y-substituted surfaces, Y atoms inclined to replace Mg atoms on the surfaces. We found that hydrogen (H/H2) absorption on the Mg17Al12(110) systems were improved by adding Y, the order of adsorption energy was as follows: clean Mg17Al12(110) > the Y-substituted surfaces > the Y-adsorbed surfaces. In addition, H2 molecules could dissociate on the Y-containing systems without barrier energy. Electronic properties showed that for H2 adsorption, the s states of atomic H mainly hybridized with the d states of Y. The formations of the Y-H bonds and the interactions between Y and H atoms could expound the mechanism for the promoted hydrogenation performance of the Y-containing surfaces.