Adsorption of CO on amorphous water-ice surfaces

A Al-Halabi, H J Fraser, G J Kroes, E F van Dishoeck

Research output: Contribution to journalArticle

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Abstract

We present the results of classical trajectory calculations of the adsorption of thermal CO on the surface of compact amorphous water ice, with a view to understanding the processes governing the growth and destruction of icy mantles on dust grains in the interstellar medium and interpreting solid CO infrared spectra. The calculations are performed at normal incidence, for E-i = 0.01 eV (116 K) and surface temperature T-s = 90 K. The calculations predict high adsorption probabilities (similar to1), with the adsorbed CO molecules having potential energies ranging from -0.15 to -0.04 eV with an average energy of -0.094 eV. In all the adsorbing trajectories, CO sits on top of the surface. No case of CO diffusion inside the ice or into a surface valley with restricted access was seen. Geometry minimizations suggest that the maximum potential energy of adsorbed CO (-0.155 eV) occurs when CO interacts with a "dangling OH" group, associated with the 2152 cm(-1) band seen in laboratory solid-state CO spectra. We show that relatively few "dangling OH" groups are present on the amorphous ice surface, potentially explaining the absence of this feature in astronomical spectra. CO also interacts with "bonded OH" groups, which we associate with the 2139 cm(-1) infrared feature of solid CO. Our results for CO adsorption on amorphous ice are compared with those previously obtained for CO adsorption to crystalline ice. The implications of the spectroscopic assignments are discussed in terms of the solid-CO infrared spectra observed in interstellar regions. Using the Frenkel model, the lifetime tau for which CO may remain adsorbed at the surface is calculated. At temperatures relevant to the interstellar medium, i.e. 10 K, it is longer than the age of the universe, but decreases dramatically with increasing T-s, such that at T-s = 90 K, tau = 300 ns. The pre-exponential factor tau(nu) used in the Frenkel model is found to be 0.95 +/- 0.02 ps. These data are compared to recent experimental results. The astrophysical implications of these calculations are discussed, with particular reference to the CO binding sites identified on amorphous ice surfaces, their adsorption energies, probabilities and lifetimes.

LanguageEnglish
Pages777-791
Number of pages15
JournalAstronomy and Astrophysics
Volume422
Issue number3
DOIs
Publication statusPublished - Aug 2004

Fingerprint

ice
adsorption
water
potential energy
infrared spectra
trajectory
trajectories
nu factor
life (durability)
surface temperature
destruction
valleys
energy
astrophysics
Earth mantle
universe
incidence
dust
mantle
solid state

Keywords

  • astrochemistry
  • line identification
  • molecular data
  • molecular processes
  • molecules
  • lines and bands
  • carbon-monoxide complex
  • crystalline ice
  • dark cloud
  • hyperthermal energies
  • spectroscopy
  • interstellar ices

Cite this

Al-Halabi, A., Fraser, H. J., Kroes, G. J., & van Dishoeck, E. F. (2004). Adsorption of CO on amorphous water-ice surfaces. Astronomy and Astrophysics, 422(3), 777-791. https://doi.org/10.1051/0004-6361:20035939
Al-Halabi, A ; Fraser, H J ; Kroes, G J ; van Dishoeck, E F . / Adsorption of CO on amorphous water-ice surfaces. In: Astronomy and Astrophysics. 2004 ; Vol. 422, No. 3. pp. 777-791.
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abstract = "We present the results of classical trajectory calculations of the adsorption of thermal CO on the surface of compact amorphous water ice, with a view to understanding the processes governing the growth and destruction of icy mantles on dust grains in the interstellar medium and interpreting solid CO infrared spectra. The calculations are performed at normal incidence, for E-i = 0.01 eV (116 K) and surface temperature T-s = 90 K. The calculations predict high adsorption probabilities (similar to1), with the adsorbed CO molecules having potential energies ranging from -0.15 to -0.04 eV with an average energy of -0.094 eV. In all the adsorbing trajectories, CO sits on top of the surface. No case of CO diffusion inside the ice or into a surface valley with restricted access was seen. Geometry minimizations suggest that the maximum potential energy of adsorbed CO (-0.155 eV) occurs when CO interacts with a {"}dangling OH{"} group, associated with the 2152 cm(-1) band seen in laboratory solid-state CO spectra. We show that relatively few {"}dangling OH{"} groups are present on the amorphous ice surface, potentially explaining the absence of this feature in astronomical spectra. CO also interacts with {"}bonded OH{"} groups, which we associate with the 2139 cm(-1) infrared feature of solid CO. Our results for CO adsorption on amorphous ice are compared with those previously obtained for CO adsorption to crystalline ice. The implications of the spectroscopic assignments are discussed in terms of the solid-CO infrared spectra observed in interstellar regions. Using the Frenkel model, the lifetime tau for which CO may remain adsorbed at the surface is calculated. At temperatures relevant to the interstellar medium, i.e. 10 K, it is longer than the age of the universe, but decreases dramatically with increasing T-s, such that at T-s = 90 K, tau = 300 ns. The pre-exponential factor tau(nu) used in the Frenkel model is found to be 0.95 +/- 0.02 ps. These data are compared to recent experimental results. The astrophysical implications of these calculations are discussed, with particular reference to the CO binding sites identified on amorphous ice surfaces, their adsorption energies, probabilities and lifetimes.",
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Al-Halabi, A, Fraser, HJ, Kroes, GJ & van Dishoeck, EF 2004, 'Adsorption of CO on amorphous water-ice surfaces' Astronomy and Astrophysics, vol. 422, no. 3, pp. 777-791. https://doi.org/10.1051/0004-6361:20035939

Adsorption of CO on amorphous water-ice surfaces. / Al-Halabi, A ; Fraser, H J ; Kroes, G J ; van Dishoeck, E F .

In: Astronomy and Astrophysics, Vol. 422, No. 3, 08.2004, p. 777-791.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Adsorption of CO on amorphous water-ice surfaces

AU - Al-Halabi, A

AU - Fraser, H J

AU - Kroes, G J

AU - van Dishoeck, E F

PY - 2004/8

Y1 - 2004/8

N2 - We present the results of classical trajectory calculations of the adsorption of thermal CO on the surface of compact amorphous water ice, with a view to understanding the processes governing the growth and destruction of icy mantles on dust grains in the interstellar medium and interpreting solid CO infrared spectra. The calculations are performed at normal incidence, for E-i = 0.01 eV (116 K) and surface temperature T-s = 90 K. The calculations predict high adsorption probabilities (similar to1), with the adsorbed CO molecules having potential energies ranging from -0.15 to -0.04 eV with an average energy of -0.094 eV. In all the adsorbing trajectories, CO sits on top of the surface. No case of CO diffusion inside the ice or into a surface valley with restricted access was seen. Geometry minimizations suggest that the maximum potential energy of adsorbed CO (-0.155 eV) occurs when CO interacts with a "dangling OH" group, associated with the 2152 cm(-1) band seen in laboratory solid-state CO spectra. We show that relatively few "dangling OH" groups are present on the amorphous ice surface, potentially explaining the absence of this feature in astronomical spectra. CO also interacts with "bonded OH" groups, which we associate with the 2139 cm(-1) infrared feature of solid CO. Our results for CO adsorption on amorphous ice are compared with those previously obtained for CO adsorption to crystalline ice. The implications of the spectroscopic assignments are discussed in terms of the solid-CO infrared spectra observed in interstellar regions. Using the Frenkel model, the lifetime tau for which CO may remain adsorbed at the surface is calculated. At temperatures relevant to the interstellar medium, i.e. 10 K, it is longer than the age of the universe, but decreases dramatically with increasing T-s, such that at T-s = 90 K, tau = 300 ns. The pre-exponential factor tau(nu) used in the Frenkel model is found to be 0.95 +/- 0.02 ps. These data are compared to recent experimental results. The astrophysical implications of these calculations are discussed, with particular reference to the CO binding sites identified on amorphous ice surfaces, their adsorption energies, probabilities and lifetimes.

AB - We present the results of classical trajectory calculations of the adsorption of thermal CO on the surface of compact amorphous water ice, with a view to understanding the processes governing the growth and destruction of icy mantles on dust grains in the interstellar medium and interpreting solid CO infrared spectra. The calculations are performed at normal incidence, for E-i = 0.01 eV (116 K) and surface temperature T-s = 90 K. The calculations predict high adsorption probabilities (similar to1), with the adsorbed CO molecules having potential energies ranging from -0.15 to -0.04 eV with an average energy of -0.094 eV. In all the adsorbing trajectories, CO sits on top of the surface. No case of CO diffusion inside the ice or into a surface valley with restricted access was seen. Geometry minimizations suggest that the maximum potential energy of adsorbed CO (-0.155 eV) occurs when CO interacts with a "dangling OH" group, associated with the 2152 cm(-1) band seen in laboratory solid-state CO spectra. We show that relatively few "dangling OH" groups are present on the amorphous ice surface, potentially explaining the absence of this feature in astronomical spectra. CO also interacts with "bonded OH" groups, which we associate with the 2139 cm(-1) infrared feature of solid CO. Our results for CO adsorption on amorphous ice are compared with those previously obtained for CO adsorption to crystalline ice. The implications of the spectroscopic assignments are discussed in terms of the solid-CO infrared spectra observed in interstellar regions. Using the Frenkel model, the lifetime tau for which CO may remain adsorbed at the surface is calculated. At temperatures relevant to the interstellar medium, i.e. 10 K, it is longer than the age of the universe, but decreases dramatically with increasing T-s, such that at T-s = 90 K, tau = 300 ns. The pre-exponential factor tau(nu) used in the Frenkel model is found to be 0.95 +/- 0.02 ps. These data are compared to recent experimental results. The astrophysical implications of these calculations are discussed, with particular reference to the CO binding sites identified on amorphous ice surfaces, their adsorption energies, probabilities and lifetimes.

KW - astrochemistry

KW - line identification

KW - molecular data

KW - molecular processes

KW - molecules

KW - lines and bands

KW - carbon-monoxide complex

KW - crystalline ice

KW - dark cloud

KW - hyperthermal energies

KW - spectroscopy

KW - interstellar ices

U2 - 10.1051/0004-6361:20035939

DO - 10.1051/0004-6361:20035939

M3 - Article

VL - 422

SP - 777

EP - 791

JO - Astronomy and Astrophysics

T2 - Astronomy and Astrophysics

JF - Astronomy and Astrophysics

SN - 0004-6361

IS - 3

ER -

Al-Halabi A, Fraser HJ, Kroes GJ, van Dishoeck EF. Adsorption of CO on amorphous water-ice surfaces. Astronomy and Astrophysics. 2004 Aug;422(3):777-791. https://doi.org/10.1051/0004-6361:20035939