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

文献情報

出版日 2010-08-31

DOI 10.1039/C0CP00439A

インパクトファクター 3.676

著者

Somesh Kr. Bhattacharya, James M. Finn, Vinh P. Diep, Francesca Baletto, Sandro Scandolo

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.