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

doi:10.1098/rsta.2011.0582

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 journal › Article › peer-review

23 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 language	English (US)
Article number	20110582
Journal	Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	371
Issue number	1994
DOIs	https://doi.org/10.1098/rsta.2011.0582
State	Published - Jul 13 2013

Keywords

Adsorption
Density functional theory
Dissociation
Endogenous water
Forsterite
Mechanisms

ASJC Scopus subject areas

General Mathematics
General Engineering
General Physics and Astronomy

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10.1098/rsta.2011.0582

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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.",

keywords = "Adsorption, Density functional theory, Dissociation, Endogenous water, Forsterite, Mechanisms",

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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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A first-principles characterization of water adsorption on forsterite grains

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Keywords

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