Dynamics of gaseous I2 on an iron surface: a study of adsorption and exchange processes at room tempeature

Shlomo Ron; Zeev B. Alfassi; Michael Baer

doi:10.1016/0301-0104(87)80095-2

Dynamics of gaseous I₂ on an iron surface: a study of adsorption and exchange processes at room tempeature

Shlomo Ron, Zeev B. Alfassi, Michael Baer

Unit of Nuclear Engineering

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The quasi-classical trajectory method has been applied to investigate the interaction of I₂ molecules with an Fe(100) surface. Rate constants in the temperature range 273 ≤T ≤ 373 K were calculated under different conditions. The emphasis was on a sensitivity study with respect to (a) parameters of the potential governing the interaction process and (b) characteristics of the solid surface encountered by the I₂ molecule. The unknown potential parameters were chosen so that for a rigid homogeneous surface the calculated rate constant for iodine adsorption at T = 298 K fits the experimental value k = 2.0 × 10³ cm/s. When a corrugated or dynamic surface was assumed, this value decreased by 20%. However, making the surface dynamic and dissipative caused the calculated rate constants to be almost identical to the rigid homogeneous surface.

Original language	English
Pages (from-to)	39-50
Number of pages	12
Journal	Chemical Physics
Volume	117
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(87)80095-2
State	Published - 1 Oct 1987

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "The quasi-classical trajectory method has been applied to investigate the interaction of I2 molecules with an Fe(100) surface. Rate constants in the temperature range 273 ≤T ≤ 373 K were calculated under different conditions. The emphasis was on a sensitivity study with respect to (a) parameters of the potential governing the interaction process and (b) characteristics of the solid surface encountered by the I2 molecule. The unknown potential parameters were chosen so that for a rigid homogeneous surface the calculated rate constant for iodine adsorption at T = 298 K fits the experimental value k = 2.0 × 103 cm/s. When a corrugated or dynamic surface was assumed, this value decreased by 20%. However, making the surface dynamic and dissipative caused the calculated rate constants to be almost identical to the rigid homogeneous surface.",

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AB - The quasi-classical trajectory method has been applied to investigate the interaction of I2 molecules with an Fe(100) surface. Rate constants in the temperature range 273 ≤T ≤ 373 K were calculated under different conditions. The emphasis was on a sensitivity study with respect to (a) parameters of the potential governing the interaction process and (b) characteristics of the solid surface encountered by the I2 molecule. The unknown potential parameters were chosen so that for a rigid homogeneous surface the calculated rate constant for iodine adsorption at T = 298 K fits the experimental value k = 2.0 × 103 cm/s. When a corrugated or dynamic surface was assumed, this value decreased by 20%. However, making the surface dynamic and dissipative caused the calculated rate constants to be almost identical to the rigid homogeneous surface.

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Dynamics of gaseous I₂ on an iron surface: a study of adsorption and exchange processes at room tempeature

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