TY - JOUR
T1 - A first-principles characterization of water adsorption on forsterite grains
AU - Asaduzzaman, Abu Md
AU - Laref, Slimane
AU - Deymier, P. A.
AU - Runge, Keith
AU - Cheng, H. P.
AU - Muralidharan, Krishna
AU - Drake, M. J.
PY - 2013/7/13
Y1 - 2013/7/13
N2 - 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.
AB - 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.
KW - Adsorption
KW - Density functional theory
KW - Dissociation
KW - Endogenous water
KW - Forsterite
KW - Mechanisms
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U2 - 10.1098/rsta.2011.0582
DO - 10.1098/rsta.2011.0582
M3 - Article
C2 - 23734049
AN - SCOPUS:84878813074
VL - 371
JO - Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
JF - Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
SN - 0962-8428
IS - 1994
M1 - 20110582
ER -