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

• Main Authors: Muhida, Rifki, Susanto, Agus, Kishi, Tomoya, Roman, Tanglaw, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2005
• Subjects: Hydrogen—Absorption and adsorption; Binding energy; Iron compounds; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/4555
• Institution: De La Salle University

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.