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

Authors

Paul M. Abanador, De La Salle University, Manila
Al Rey C. Villagracia, De La Salle University, Manila
Nelson B. Arboleda Jr., De La Salle University, Manila
Melanie Y. David, De La Salle University, Manila

College

Gokongwei College of Engineering

Department/Unit

Physics

Document Type

Article

Source Title

Philippine Science Letters

Volume

6

Issue

2

First Page

176

Last Page

181

Publication Date

2013

Publication Status

1

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 adsoprtion on Pd-doped MgB2. Philippine Science Letters, 6 (2), 176-181. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/12321

Disciplines

Chemistry | Materials Science and Engineering | Physical Sciences and Mathematics

Keywords

Adsorption; Surface chemistry; Density functionals

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