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Investigation on hydrogenation performance of Mg17Al12 by adding Y
Hua Ning1, Guang Wei1, Jianhong Chen1
1School of Mathematics and Physics, Guangxi Minzu University, Nanning, 530006, People's Republic of China.
Adding Yttrium (Y) to Magnesium-Aluminum (Mg17Al12) significantly enhances hydrogen (H/H2) adsorption and dissociation. Yttrium substitution or adsorption improves hydrogenation performance by forming Y-H bonds, crucial for catalysis.
Area of Science:
- Materials Science
- Computational Chemistry
- Surface Science
Background:
- Magnesium-aluminum alloys are explored for hydrogen storage.
- Understanding dopant effects on hydrogen adsorption is crucial for material design.
- Yttrium (Y) is investigated as a potential dopant to enhance Mg17Al12 properties.
Purpose of the Study:
- To elucidate the mechanism of Yttrium (Y) on hydrogen (H/H2) adsorption performance of Mg17Al12.
- To investigate the structural and electronic effects of Y on Mg17Al12 surfaces.
- To determine the role of Y in promoting hydrogen dissociation and absorption.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Investigated Y adsorption and substitution on Mg17Al12(110) surfaces.
- Analyzed hydrogen adsorption energies and electronic properties.
Main Results:
- Yttrium preferentially occupies bridge sites or substitutes Mg atoms on Mg17Al12(110) surfaces.
- Hydrogen adsorption energy followed the order: clean Mg17Al12(110) > Y-substituted > Y-adsorbed.
- H2 molecules dissociated without a barrier on Y-containing systems.
- s states of H hybridized with d states of Y, forming Y-H bonds.
Conclusions:
- Yttrium significantly enhances the hydrogenation performance of Mg17Al12.
- The mechanism involves Y-H bond formation and electronic interactions promoting H2 dissociation.
- Yttrium doping is a promising strategy for improving hydrogen storage materials.
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