Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations.
Using periodic DFT-D2 methods, atomistic simulations of interstellar H adsorption and H2 formation on a (010) Fe-containing olivine surface are presented. At variance with the (010) Mg2SiO4 surface and key to these processes are the large Fe/H interaction energies, suggesting that olivine surfaces are good reservoirs of H atoms for subsequent recombination to form H2.
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. albert.rimola@uab.cat.
J
J
Navarro-Ruiz
P
P
Ugliengo
M
M
Sodupe
A
A
Rimola