Abstract
H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ= 10° with respect to the surface normal and that for the H 2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ= 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.
Original language | English |
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Pages (from-to) | 205-207 |
Number of pages | 3 |
Journal | Shinku/Journal of the Vacuum Society of Japan |
Volume | 48 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2005 |
Externally published | Yes |