Barriers for diffusion and interactions with hydrogen in palladium

✍ Scribed by Byung-Sub Kang; Ki-Soo Sohn

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 564 KB
• Volume: 217
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(95)00540-4

✦ Synopsis

We investigated theoretically relaxations of a few surface layers of palladium (001) by a calculation of the total energy based on the real-space tight-binding framework. We discussed the behaviors of H atoms in vacuum, on the (001) surface and in the bulk. The diffusion barrier height of H atoms in Pd depends on the H concentration. For H occupations ofl3 and ½ on surface layers and on subsurface layers, respectively, the change of activation energy barriers is the most insensitive. We obtained metal-H binding energies and diffusion energies as x increases in PdHx, which are in agreement with experimental data of Nernst and Harada. We also obtained electronic structures of adsorbed H and absorbed H by the recursion method.