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首页> 外文期刊>ACS catalysis >Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion
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Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion

机译：用于高选择性CO2的支持金属催化剂的理论见解和相应的CO转化

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摘要

Exploration of highly selective catalysts for the reverse water-gas shift reaction, which can serve as a pivotal stage of transitioning abundant CO2 resources into chemicals or fuels, still remains a great challenge. Here, we offer a guideline about this matter on the basis of exploration of the evolution of the main intermediates during CO2 hydrogenation over a library of supported metal catalysts with density functional calculations. We identified that a high selectivity toward this reaction was correlated with the energy difference between the dissociation barrier and the desorption energy of metal carbonyls over supported metal catalysts. Generally, decreasing the coordination number of metal sites to single-atom or moving supported metals to the lower right corner in the transition-metal series hindered the carbonyl dissociation but improved CO desorption, giving rise to increased CO selectivity. Furthermore, the above strategies were truly confirmed by measuring the catalytic performance that occurred on the real synthetic catalysts.
机译：对逆向水气移反应的高度选择性催化剂的探索，其可以作为将丰富的二氧化碳资源转化为化学品或燃料的关键阶段，仍然是一个巨大的挑战。在这里，我们在CO2氢化过程中探索具有密度函数计算的负载金属催化剂文库的主要中间体的演化的探索来提供关于此问题的指导。我们认为对该反应的高选择性与在负载金属催化剂上的解离屏障和金属羰基的解吸能之间的能量差相关。通常，将金属位点的配位数量降低到单个原子或将支撑的金属移动到过渡金属系列中的右下角阻碍了羰基解离但改善了共吸附，从而提高了CO选择性。此外，通过测量真实合成催化剂上发生的催化性能，真正证实了上述策略。

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  • 来源
    《ACS catalysis》 |2017年第7期|共8页
  • 作者

    Chen Xiaodong; Su Xiong; Su Hai-Yan; Liu Xiaoyan; Miao Shu; Zhao Yonghui; Sun Keju; Huang Yanqiang; Zhang Tao;

  • 作者单位

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Mol React Dynam 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Mol React Dynam 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Yanshan Univ Key Lab Appl Chem Coll Environm &

    Chem Engn Yanshan 066004 Hebei Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Catalysis 457 Zhongshan Rd Dalian 116023 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
  • 关键词

    CO2 conversion; RWGS reaction; supported metal catalysts; theoretical insights; selectivity;

    机译：二氧化碳转化;RWGS反应;支持的金属催化剂;理论洞察;选择性;

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