A first-principles characterization of water adsorption on forsterite grains
نویسندگان
چکیده
منابع مشابه
A first-principles characterization of water adsorption on forsterite grains.
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 f...
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Jie Ma,1 Angelos Michaelides,2,* Dario Alfè,3 Laurids Schimka,4 Georg Kresse,4 and Enge Wang5,1 1Institute of Physics, Chinese Academy of Sciences, Box 603, Beijing 100190, China 2London Centre for Nanotechnology & Department of Chemistry, University College London, London WC1H 0AJ, UK 3Department of Earth Sciences & Department of Physics and Astronomy & London Centre for Nanotechnology, London...
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Introduction: Many chondrules clearly contain relict grains that result from incomplete melting of precursor material. Most discussions of relict grains have focused on grains that are easy to identify because they have compositions significantly different from their host chondrules, including forsterite in type II chondrules and dusty olivine in type I chondrules [1]. However, in order to full...
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Using previous results for the equilibrium geometries of stoichiometric (Al2O3)n clusters as models for non ideal alumina surfaces, we obtain, from ab-initio total energy LCAO calculations, the corresponding relaxed structures of the complexes H2O–(Al2O3)n with n ≤ 7. Depending on the initial position of the water molecule relative to the cluster site, the complex evolves to different equilibri...
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The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory. The results show that N2, CO, CO2, and H2O are physisorbed on germanene via van der Waals interactions, while NH3, NO, NO2, and O2 are chemisorbed on germanene via strong covalent (Ge-N or Ge-O) bonds. The chemisorption of gas molecules on germanene opens a ban...
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ژورنال
عنوان ژورنال: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
سال: 2013
ISSN: 1364-503X,1471-2962
DOI: 10.1098/rsta.2011.0582