First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2

First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2

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 reduc...

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Main Authors: Abanador, Paul M., Villagracia, Al Rey C., Arboleda, Nelson B., Jr., David, Melanie Y.
Format: text
Published: Animo Repository 2013
Subjects:
Magnesium diboride
Palladium
Hydrogen—Absorption and adsorption
Hydrogen—Storage
Physics
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/11933
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Institution: De La Salle University
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-141982024-04-11T07:07:32Z First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2 Abanador, Paul M. Villagracia, Al Rey C. Arboleda, Nelson B., Jr. David, Melanie Y. 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) 2013-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/11933 Faculty Research Work Animo Repository Magnesium diboride Palladium Hydrogen—Absorption and adsorption Hydrogen—Storage Physics
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Magnesium diboride
Palladium
Hydrogen—Absorption and adsorption
Hydrogen—Storage
Physics
spellingShingle Magnesium diboride
Palladium
Hydrogen—Absorption and adsorption
Hydrogen—Storage
Physics
Abanador, Paul M.
Villagracia, Al Rey C.
Arboleda, Nelson B., Jr.
David, Melanie Y.
First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
description 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)
format text
author Abanador, Paul M.
Villagracia, Al Rey C.
Arboleda, Nelson B., Jr.
David, Melanie Y.
author_facet Abanador, Paul M.
Villagracia, Al Rey C.
Arboleda, Nelson B., Jr.
David, Melanie Y.
author_sort Abanador, Paul M.
title First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
title_short First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
title_full First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
title_fullStr First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
title_full_unstemmed First principle investigation of atomic hydrogen adsorption on Pd-doped MgB2
title_sort first principle investigation of atomic hydrogen adsorption on pd-doped mgb2
publisher Animo Repository
publishDate 2013
url https://animorepository.dlsu.edu.ph/faculty_research/11933
_version_ 1800918850597814272

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