Philippine Science Letters
vol. 6 | no. 2 | 2013
published online October 25, 2013


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

by Paul M. Abanador1 , Al Rey C. Villagracia1, Nelson B. Arboleda Jr.1,2,
Melanie Y. David1*

1 Physics Department, De La Salle University, 2401 Taft Avenue, Manila, Philippines
2 HPCL, CENSER, De La Salle University, 1004 Manila, Philippines



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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Submitted: April 22, 2013
Revised: August 14, 2013
Accepted: August 15, 2013
Published: October 25, 2013
Editor-in-charge: Eduardo Mendoza