A first-principles characterization of water adsorption on forsterite grains

Abu Md Asaduzzaman, Slimane Laref, P. A. Deymier, Keith Runge, H. P. Cheng, Krishna Muralidharan, M. J. Drake

Research output: Contribution to journalArticle

18 Scopus citations

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.

Original languageEnglish (US)
Article number20110582
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume371
Issue number1994
DOIs
StatePublished - Jul 13 2013

Keywords

  • Adsorption
  • Density functional theory
  • Dissociation
  • Endogenous water
  • Forsterite
  • Mechanisms

ASJC Scopus subject areas

  • Mathematics(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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