title: A first-principles characterization of water adsorption on forsterite grains.
abstract: Numerical simulations examining chemical interactions of water molecules with forsterite grains have demonstrated the efficacy of nebular gas adsorption as a viable mechanism for water delivery to the terrestrial planets. Nevertheless, a comprehensive picture detailing the water-adsorption mechanisms on forsterite is not yet available. Towards this end, using accurate first-principles density functional theory, we examine the adsorption mechanisms of water on the (001), (100), (010) and (110) surfaces of forsterite. While dissociative adsorption is found to be the most energetically favourable process, two stable associative adsorption configurations are also identified. In dual-site adsorption, the water molecule interacts strongly with surface magnesium and oxygen atoms, whereas single-site adsorption occurs only through the interaction with a surface Mg atom. This results in dual-site adsorption being more stable than single-site adsorption.
authors.affiliation: Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721, USA.
authors.forename: Abu Md
authors.initials: AM
authors.lastname: Asaduzzaman
authors.forename: Slimane
authors.initials: S
authors.lastname: Laref
authors.forename: P A
authors.initials: PA
authors.lastname: Deymier
authors.forename: Keith
authors.initials: K
authors.lastname: Runge
authors.forename: H-P
authors.initials: HP
authors.lastname: Cheng
authors.forename: Krishna
authors.initials: K
authors.lastname: Muralidharan
authors.forename: M J
authors.initials: MJ
authors.lastname: Drake
keywords: adsorption; density functional theory; dissociation; endogenous water; forsterite; mechanisms