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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：CO_2富含NI的多重簇的解离：PT和MG的效果

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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：使用密度函数理论（DFT）计算用于对Ni _（4），Ni _（3）Pt和Ni _（2）PTMG簇的CO和O中CO _（2）解离CO和O的机械研究。对所有病例进行初始，过渡和最终状态的优化。分子轨道分析表明，PT和Mg具有精细的电子捐赠能力，而Ni具有精细的电子接受能力。 CO可以在所有金属位点上培养，并在Ni _（2）Ptmg簇的Mg原子上更弱，具有-0.42eV的吸附能量。 CO _（2）对NI _（4）解离的能量屏障是2.07eV。但是，当PT Atom在NI _（4）集群中替换一个NI原子时，该值几乎不会减少1.85eV。添加Mg可以减少CO _（2）解离在Ni _（2）PTMG簇上的能量屏障，而没有Mg直接参与反应，并且能量屏障降低至1.23eV。当Mg原子直接涉及反应时，CO _（2）解离的能量屏障低至0.48eV。然而，CO与Mg的弱结合能量与随后的反应没有有益。结果，添加Mg和Pt的添加改善了CO _（2）解离的Ni _（4）簇的活性，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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  • 原文格式 PDF
  • 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＆lt;亚＆gt;2＆lt;/ sub＆gt;解离;Ni＆lt;亚＆gt;p＆lt;/ sub＆gt;tmg集群;能量屏障;

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