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首页> 外文期刊>Applied Surface Science >Dissociation mechanism of HFC-245fa on Cu(111) surfaces with and without oxygen-covered: A density functional theory study
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Dissociation mechanism of HFC-245fa on Cu(111) surfaces with and without oxygen-covered: A density functional theory study

机译：HFC-245fa在有氧和无氧下在Cu（111）表面上的离解机理：密度泛函理论研究

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摘要

The catalytic mechanism of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces are investigated by using Density Functional Theory (DFT) calculation. Six initial dissociation reaction pathways of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces and the related homolytic reactions of HFC-245fa molecule via initial C-F, C-H and C-C bonds breakages are investigated, respectively. The reaction energies, energy barriers, and bond dissociation energies are calculated and compared to investigate the catalytic mechanism of HFC-245fa on clean and oxygen atom pre-adsorbed Cu(1 1 1) surfaces, this result shows that while the energy barriers of C-F bond and C-H bond decomposition pathways in HFC-245fa on the clean Cu(1 1 1) surface are much smaller than the corresponding bond dissociation energies in the homolytic reactions of HFC-245fa molecule, the breakage energy barriers of C-C bond are comparable in these two cases. The energy barriers of all initial decomposition reaction pathways for HFC-245fa on clean Cu(1 1 1) surface are higher than that of HFC-245fa on O atom pre-adsorbed Cu(1 1 1) surface. It is indicated that the Cu(1 1 1) surface can effectively catalyze the scission reactions of HFC-245fa and the O atom can facilitate these dissociation reactions. When the temperature of heat source is close to the decomposition temperature of HFC-245fa, copper used in the components of ORC system (such as evaporator) which works in the higher temperature, should be avoided, because copper can catalyze the decomposition of HFC-245fa.
机译：通过使用密度泛函理论（DFT）计算研究了HFC-245fa在干净的和O原子预吸附的Cu（1 1 1）表面上的催化机理。研究了HFC-245fa在干净和O原子预吸附的Cu（1 1 1）表面上的六个初始离解反应途径，以及HFC-245fa分子通过初始C-F，C-H和C-C键断裂的相关均相反应。计算了反应能，能垒和键解离能，并进行了比较，以研究HFC-245fa在干净的和氧原子预吸附的Cu（1 1 1）表面上的催化机理，这一结果表明，CF的能垒在干净的Cu（1 1 1）表面上的HFC-245fa中的碳键和CH键分解途径比在HFC-245fa分子的均相反应中相应的键解离能小得多，CC键的断裂能垒在这些方面可比两种情况。在干净的Cu（1 1 1）表面上HFC-245fa的所有初始分解反应路径的能垒都比在O原子预吸附的Cu（1 1 1）表面上的HFC-245fa更高。结果表明，Cu（1 1 1）表面可有效催化HFC-245fa的断裂反应，O原子可促进这些离解反应。当热源温度接近HFC-245fa的分解温度时，应避免在高温下工作的ORC系统组件（例如蒸发器）中使用的铜，因为铜可以催化HFC-245的分解。 245fa。

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  • 来源
    《Applied Surface Science》 |2019年第30期|487-496|共10页
  • 作者

    Huo Erguang; Liu Chao; Xu Xiaoxiao; Liu Lang; Wang Shukun;

  • 作者单位

    Chongqing Univ, Minist Educ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400044, Peoples R China;

    Chongqing Univ, Minist Educ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400044, Peoples R China;

    Chongqing Univ, Minist Educ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400044, Peoples R China;

    Chongqing Univ, Minist Educ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400044, Peoples R China;

    Chongqing Univ, Minist Educ, Sch Energy & Power Engn, Key Lab Low Grade Energy Utilizat Technol & Syst, Chongqing 400044, Peoples R China;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    Density functional theory (DFT); Decomposition; HFC-245fa; Cu(111) surface;

    机译：密度泛函理论（DFT）;分解;HFC-245fa;Cu（111）表面;

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