Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation

Rifki Muhida, Agus Susanto, Tomoya Kishi, Tanglaw Roman, Wilson A. Diño, Hiroshi Nakanishi, Hideaki Kasai

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)205-207
Number of pages3
JournalShinku/Journal of the Vacuum Society of Japan
Volume48
Issue number3
DOIs
Publication statusPublished - 2005
Externally publishedYes

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