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

• Main Authors: Abanador, Paul M., Villagracia, Al Rey C., Arboleda, Nelson B., Jr., David, Melanie Y.
• Format: text
• Published: Animo Repository 2013
• Subjects: Adsorption; Surface chemistry; Density functionals; Chemistry; Materials Science and Engineering; Physical Sciences and Mathematics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12321
• Institution: De La Salle University

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).