A first-principles characterization of water adsorption on forsterite grains

Asaduzzaman, Abu; Laref, S.; Deymier, Pierre A.; Runge, Keith; Cheng, Hai‐Ping; Muralidharan, Krishna; Drake, M. J.

doi:10.1098/rsta.2011.0582

Cited by 23 publications

(34 citation statements)

References 23 publications

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“…The modeled olivine consists of a (2 × 2) supercell containing 112 atoms. A detailed description of the structural characteristics of the different surfaces of olivine can be found in Asaduzzaman et al (2013) but we note that all surfaces consist of undercoordinated Mg and O atoms. The number density of surface Mg atoms on the (100) and (010) surfaces is twice the number density on the (001) surface.…”

Section: Olivine (Mg 2 Sio 4 )mentioning

confidence: 99%

A computational investigation of adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system

Asaduzzaman

Zega

Laref

et al. 2014

Earth and Planetary Science Letters

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Section: Olivine (Mg 2 Sio 4 )mentioning

confidence: 99%

A computational investigation of adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system

Asaduzzaman

Zega

Laref

et al. 2014

Earth and Planetary Science Letters

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“…passivated) olivine surface. Note that the dissociative adsorption energy of a single water molecule on the (100) surface was energetically much more favourable than the corresponding associative adsorption process as discussed in [23].…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…A cut-off energy of 400 eV was chosen for the plane-wave basis. We refer the reader to [23] for more detail on the simulation procedure as well as adsorption energetics on other forsterite surfaces.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Accretion disc origin of the Earth's water

Vattuone¹,

Smerieri²,

Savio

et al. 2013

Phil. Trans. R. Soc. A.

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Earth's water is conventionally believed to be delivered by comets or wet asteroids after the Earth formed. However, their elemental and isotopic properties are inconsistent with those of the Earth. It was thus proposed that water was introduced by adsorption onto grains in the accretion disc prior to planetary growth, with bonding energies so high as to be stable under high-temperature conditions. Here, we show both by laboratory experiments and numerical simulations that water adsorbs dissociatively on the olivine {100} surface at the temperature (approx. 500–1500 K) and water pressure (approx. 10 −8 bar) expected for the accretion disc, leaving an OH adlayer that is stable at least up to 900 K. This may result in the formation of many Earth oceans, provided that a viable mechanism to produce water from hydroxyl exists. This adsorption process must occur in all disc environments around young stars. The inevitable conclusion is that water should be prevalent on terrestrial planets in the habitable zone around other stars.

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“…The cleaved surface allows us to assess the adsorption on the smooth crystalline surface itself, whereas the cut surface provides a more representative surface due to presence of a higher density of defects as expected to be present in astrophysical environments. The forsterite(010) crystal has been investigated extensively in recent computational studies as an interstellar dust grain analogue to study the interaction of H atoms (Downing et al 2013;Garcia-Gil et al 2013), the surface catalysed formation of H2 (Goumans et al 2009) and the adsorption and surface formation of H2O (De Leeuw et al 2000;Muralidharan et al 2008;Goumans et al 2009;Asaduzzaman et al 2013). Only recently has crystalline olivine been explored in experimental studies of the desorption kinetics of simple ice species.…”

Section: Introductionmentioning

confidence: 99%

Thermal desorption of ammonia from crystalline forsterite surfaces

Suhasaria¹,

Thrower²,

Zacharias³

2015

Mon. Not. R. Astron. Soc.

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The thermal desorption of ammonia (NH 3 ) from single crystal forsterite (010) has been investigated using temperature-programmed desorption. The effect of defects on the desorption process has been probed by the use of a rough cut forsterite surface prepared from the cleaved forsterite sample. Several approaches have been used to extract the desorption energy and pre-exponential factor describing the desorption kinetics. In the sub-monolayer coverage regime, the NH 3 desorption shows a broad distribution of desorption energies, indicating the presence of different adsorption sites, which results in an apparent coverage-dependent desorption energy. This distribution is sensitive to the surface roughness with the cut forsterite surface displaying a significantly broader distribution of desorption energies compared to the cleaved forsterite surface. The cut forsterite surface exhibits sites with desorption energies up to 62.5 kJ mol −1 in comparison to a desorption energy of up to 58.0 kJ mol −1 for the cleaved surface. Multilayer desorption is independent of the nature of the forsterite surface used, with a desorption energy of (25.8±0.9) kJ mol −1 . On astrophysically relevant heating timescales, the presence of a coverage dependent desorption energy distribution results in a lengthening of the NH 3 desorption time-scale by 5.9 × 10 4 yr compared to that expected for a single desorption energy. In addition, the presence of a larger number of high-energy adsorption sites on the rougher cut forsterite surface leads to a further lengthening of ca. 7000 yr.

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A first-principles characterization of water adsorption on forsterite grains

Cited by 23 publications

References 23 publications

A computational investigation of adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system

A computational investigation of adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system

Accretion disc origin of the Earth's water

Thermal desorption of ammonia from crystalline forsterite surfaces

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