Dissociation of chlorofluorocarbons in the atmosphere is a heterogeneous process that takes place mainly on the surface of ice particles. Recently an enhancement of the dissociation rate due to excess electrons has been shown theoretically and correspondingly measured experimentally. Our density functional theory calculations show that CCl4 dissociates due to an excess electron with an energy gain of 0.8 eV on the ice surface as opposed to in the gas phase. Through the use of ab initio molecular dynamics, an atomistic pathway for this dissociation has been elucidated, this pathway shows the capture of Cl- by the ice surface through a partial solvation mechanism, in agreement with recent experimental findings.

CCl4 dissociation on the ice Ih surface: An excess electron mediated process / S.K. Bhattacharya, J.M. Finn, V.P. Diep, F. Baletto, S. Scandolo. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 12:40(2010), pp. 13034-13036. [10.1039/c0cp00439a]

CCl4 dissociation on the ice Ih surface: An excess electron mediated process

F. Baletto;
2010

Abstract

Dissociation of chlorofluorocarbons in the atmosphere is a heterogeneous process that takes place mainly on the surface of ice particles. Recently an enhancement of the dissociation rate due to excess electrons has been shown theoretically and correspondingly measured experimentally. Our density functional theory calculations show that CCl4 dissociates due to an excess electron with an energy gain of 0.8 eV on the ice surface as opposed to in the gas phase. Through the use of ab initio molecular dynamics, an atomistic pathway for this dissociation has been elucidated, this pathway shows the capture of Cl- by the ice surface through a partial solvation mechanism, in agreement with recent experimental findings.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/865378
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