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 reduc...