3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg(0001) surface: An Ab-initio study
- Department of Materials Science, Indian Association for the Cultivation of Science, Kolkata - 700032 (India)
In our effort to do first principles design of suitable materials for hydrogen storage, we have explored the interaction characteristics of a hydrogen molecule with pure as well as a 3d-transition metal (TM) atom doped Mg(0001) surface using density functional theory (DFT) based approach. Doping of a 3d-TM atom by creating a vacancy on the top most layer of Mg(0001) surface, enhances the molecular hydrogen adsorption efficiency of this surface by ~ 6 times. The TM atom gains some charge from the defected site of the Mg(0001) surface, becomes anionic and adsorbs the hydrogen molecule via Anti Kubas-type interaction. The interaction energy of this H{sub 2} molecule, including van der Waals dispersion correction, turns out to be ~ 0.4 eV, which falls in the right energy window between physisorption and chemisorption. On full coverage of this 3d-TM atom doped Mg(0001) surface with hydrogen molecules, the gravimetric density of hydrogen has been estimated to be ~ 5.6 wt %, thereby satisfying the criteria set by the department of energy (DOE) for efficient hydrogen storage.
- OSTI ID:
- 22608681
- Journal Information:
- AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
CHEMISORPTION
COMPUTERIZED SIMULATION
CORRECTIONS
DEFECTS
DENSITY
DENSITY FUNCTIONAL METHOD
DISPERSIONS
DOPED MATERIALS
EFFICIENCY
GAIN
HYDROGEN
HYDROGEN STORAGE
INTERACTIONS
LAYERS
MOLECULES
SURFACES
TRANSITION ELEMENTS
VAN DER WAALS FORCES