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Article Abstract
The mechanism of Y on H/H adsorption performance of MgAl 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/H) absorption on the MgAl(110) systems were improved by adding Y, the order of adsorption energy was as follows: clean MgAl(110) > the Y-substituted surfaces > the Y-adsorbed surfaces. In addition, H molecules could dissociate on the Y-containing systems without barrier energy. Electronic properties showed that for H 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.
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| http://dx.doi.org/10.1038/s41598-024-69189-7 | DOI Listing |
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