中国物理B ›› 2014, Vol. 23 ›› Issue (2): 23302-023302.doi: 10.1088/1674-1056/23/2/023302

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

High-pressure-activated carbon tetrachloride decomposition

陈元正a b, 周密a b, 孙美娇a, 里佐威a, 孙成林a   

  1. a College of Physics, Jilin University, Changchun 130012, China;
    b State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • 收稿日期:2013-03-31 修回日期:2013-07-11 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974067 and 11104107), the Program of the Science and Technology Department of Jilin Province, China (Grant Nos. 20090534 and 20101508), and the China Postdoctoral Science Foundation (Grant No. 20110491320).

High-pressure-activated carbon tetrachloride decomposition

Chen Yuan-Zheng (陈元正)a b, Zhou Mi (周密)a b, Sun Mei-Jiao (孙美娇)a, Li Zuo-Wei (里佐威)a, Sun Cheng-Lin (孙成林)a   

  1. a College of Physics, Jilin University, Changchun 130012, China;
    b State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • Received:2013-03-31 Revised:2013-07-11 Online:2013-12-12 Published:2013-12-12
  • Contact: Sun Cheng-Lin E-mail:chenglin@jlu.edu.cn
  • About author:33.15.-e; 33.15.Fm
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974067 and 11104107), the Program of the Science and Technology Department of Jilin Province, China (Grant Nos. 20090534 and 20101508), and the China Postdoctoral Science Foundation (Grant No. 20110491320).

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摘要： The pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has aroused many theoretical and experimental studies. Here, using a newly developed particle swarm optimization algorithm, we investigate the high-pressure-induced molecular dissociation. The results show that the carbon tetrachloride (CCl4) is unstable and dissociates into C2Cl6 and Cl2 under approximately 120 GPa and more. The dissociation is confirmed by the lattice dynamic calculations and electronic structure of the Pa3 structure with pressure evolution. The dissociation pressure is far larger than that in the case of high temperature, indicating that the temperature effectively reduces the activation barrier of the dissociation reaction of CCl4. This research improves the understanding of the dissociation reactions of CCl4 and other halogen compounds under high pressures.

关键词: crystal structure prediction, decomposition, carbon tetrachloride, high pressure

Abstract: The pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has aroused many theoretical and experimental studies. Here, using a newly developed particle swarm optimization algorithm, we investigate the high-pressure-induced molecular dissociation. The results show that the carbon tetrachloride (CCl4) is unstable and dissociates into C2Cl6 and Cl2 under approximately 120 GPa and more. The dissociation is confirmed by the lattice dynamic calculations and electronic structure of the Pa3 structure with pressure evolution. The dissociation pressure is far larger than that in the case of high temperature, indicating that the temperature effectively reduces the activation barrier of the dissociation reaction of CCl4. This research improves the understanding of the dissociation reactions of CCl4 and other halogen compounds under high pressures.

Key words: crystal structure prediction, decomposition, carbon tetrachloride, high pressure

中图分类号:  (Properties of molecules)

  • 33.15.-e
33.15.Fm (Bond strengths, dissociation energies)