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首页> 外文期刊>Clean air >CO_2 DISSOCIATION ON Ni-RICH MULTIMETAL CLUSTER: EFFECT OF Pt AND Mg
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CO_2 DISSOCIATION ON Ni-RICH MULTIMETAL CLUSTER: EFFECT OF Pt AND Mg

机译：富镍多金属簇上的CO_2分解：Pt和Mg的影响

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摘要

Density functional theory (DFT) calculations were used to perform the mechanistic studies of CO _( 2 ) dissociation into CO and O on Ni _( 4 ) , Ni _( 3 ) Pt, and Ni _( 2 ) PtMg clusters. Optimizations of initial, transitional, and final states were performed for all cases. Molecule orbital analysis showed that Pt and Mg possess fine electron donating ability while Ni possesses fine electron accepting ability. CO can chemisorb on all metallic sites and binds more weakly on the Mg atom of a Ni _( 2 ) PtMg cluster, with adsorption energy of -0.42 eV. Energy barrier for CO _( 2 ) dissociation on Ni _( 4 ) is 2.07 eV. However, this value can scarcely decease to 1.85 eV when a Pt atom replaces one Ni atom in the Ni _( 4 ) cluster. The addition of Mg could decrease the energy barrier of CO _( 2 ) dissociation on the Ni _( 2 ) PtMg cluster without Mg directly involved in the reaction, and the energy barrier decreased to 1.23 eV. When Mg atom is directly involved in the reaction, the energy barrier for CO _( 2 ) dissociation is as low as 0.48 eV. However, the weak binding energy of CO with Mg is not beneficial to the subsequent reactions. As a result, the addition of Mg and Pt improves the activity of Ni _( 4 ) cluster for CO _( 2 ) dissociation, which is consistent with the previous experimental results.
机译：密度泛函理论（DFT）计算用于对Ni_（4），Ni_（3）Pt和Ni_（2）PtMg团簇上CO_（2）分解为CO和O的机理进行研究。对所有情况下的初始状态，过渡状态和最终状态均进行了优化。分子轨道分析表明，Pt和Mg具有良好的给电子能力，而Ni具有良好的电子接受能力。 CO可以化学吸附所有金属位点，并且在Ni _（2）PtMg簇的Mg原子上的结合更弱，吸附能为-0.42 eV。 Ni _（4）上CO _（2）离解的能垒为2.07 eV。但是，当Pt原子替换Ni_（4）簇中的一个Ni原子时，该值几乎不会降低到1.85 eV。 Mg的添加可以降低Ni_（2）PtMg团簇上CO _（2）离解的能垒，而没有Mg直接参与反应，并且能垒降低到1.23 eV。当Mg原子直接参与反应时，CO _（2）离解的能垒低至0.48 eV。但是，CO与Mg的弱结合能对随后的反应没有好处。结果，Mg和Pt的添加提高了Ni _（4）簇对于CO _（2）分解的活性，这与先前的实验结果一致。

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  • 来源
    《Clean air》 |2018年第4期|323-337|共15页
  • 作者

    Wenjie Qi; Lijuan Fu; Zehao Huang; Ying Yang; Xu Chen; Jie Song; Zhe Xu;

  • 作者单位

    Key Laboratory of Advanced Manufacturing Technology for Automobile Parts,Ministry of Education, Chongqing University of Technology|Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education of PRC, Chongqing University;

    Key Laboratory of Advanced Manufacturing Technology for Automobile Parts,Ministry of Education, Chongqing University of Technology;

    Key Laboratory of Advanced Manufacturing Technology for Automobile Parts,Ministry of Education, Chongqing University of Technology;

    Key Laboratory of Advanced Manufacturing Technology for Automobile Parts,Ministry of Education, Chongqing University of Technology;

    Key Laboratory of Advanced Manufacturing Technology for Automobile Parts,Ministry of Education, Chongqing University of Technology;

    Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education of PRC, Chongqing University|Key Laboratory of Advanced Manufacturing Technology for Automobile Parts, Ministry of Education, Chongqing University of Technology;

    Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education of PRC, Chongqing University|Key Laboratory of Advanced Manufacturing Technology for Automobile Parts, Ministry of Education, Chongqing University of Technology;

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  • 正文语种 eng
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  • 关键词

    DFT study; COlt; subgt; 2lt; /subgt; dissociation; Nilt; subgt; Plt; /subgt; tMg cluster; energy barrier;

    机译：DFT研究;CO sub 2 / sub分解;Ni sub P / sub tMg团簇;能垒;

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