First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Philippine Science Letters
Volume
6
Issue
2
First Page
176
Last Page
181
Publication Date
2013
Abstract
Utilizing density functional theory calculations, the atomic adsorption of hydrogen on a Pd-doped Mg-terminated MgB2 (0001) surface was investigated in terms of total energies and structural properties. Pd doping of about 11% Mg surface sites in MgB2 caused the lattice parameters a and c to be reduced by 1.3% and 1.7%, respectively. The hollow site far from the Pd impurity was found to be the most preferred site for atomic hydrogen adsorption, which can be explained by the availability of additional electrons. The present results provide an initial understanding of the mechanisms for atomic H adsorption on Pd-doped MgB2 (0001)
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Recommended Citation
Abanador, P. M., Villagracia, A. C., Arboleda, N. B., & David, M. Y. (2013). First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2. Philippine Science Letters, 6 (2), 176-181. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/11933
Disciplines
Physics
Keywords
Magnesium diboride; Palladium; Hydrogen—Absorption and adsorption; Hydrogen—Storage
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