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Interface effects for the hydrogenation of CO2 on Pt-4/-gamma-Al2O3

机译：Pt-4 /-γ-Al2O3上CO2加氢的界面效应

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摘要

Density Functional Theory was applied to investigate the hydrogenation of CO2 to HCOO or CO on Pt-4/gamma-Al2O3(110) catalyst. It was found that the formation of CO is preferred to that of HCOO, kinetically and thermodynamically, indicating that methane can be formed on the Pt-based catalysts preferably. Furthermore, rather low an activation barrier (0.34 eV) for the formation of trans-COOH species was found, compared with that on Pt(111) surface (0.59 eV), showing that the interface between Pt-4 cluster and gamma-Al2O3(110) slab promotes the hydrogenation of CO2. However, the activation barrier for the dissociation of cis-COOH species on the supported catalyst is 0.91 eV, which is much higher than that on pure metal surface (0.56 eV). An electronic transfer channel was found to reconcile the divergence. Our results indicate that Pt/gamma-Al2O3 should be a promising candidate for the catalytic hydrogenation of CO2 by adjusting the metal/support interface to balance the activation barriers for the formation of trans-COOH and the dissociation of cis-COOH species. (C) 2016 Elsevier B.V. All rights reserved.
机译：应用密度泛函理论研究了在Pt-4 /γ-Al2O3（110）催化剂上CO2加氢为HCOO或CO的过程。发现在动力学和热力学上，CO的形成比HCOO的形成更优选，这表明甲烷可以优选在Pt基催化剂上形成。此外，与Pt（111）表面（0.59 eV）相比，发现形成反式COOH物种的活化势垒（0.34 eV）较低，表明Pt-4团簇与γ-Al2O3（ 110）平板促进了CO2的氢化。但是，负载型催化剂上的顺式-COOH分子解离的活化势垒为0.91 eV，比纯金属表面上的活化势垒（0.56 eV）高得多。发现电子传输渠道可以解决分歧。我们的结果表明，Pt /γ-Al2O3应该通过调节金属/载体界面以平衡反式-COOH的形成和顺式-COOH物种的解离活化能，成为CO2催化加氢的有希望的候选者。 （C）2016 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2016年第15期|196-201|共6页
  • 作者

    Liu Yulu; Liu Jie; Feng Gang; Yin Shi; Cen Wanglai; Liu Yongjun;

  • 作者单位

    Sichuan Univ, Coll Architecture & Environm, Chengdu, Peoples R China;

    Chengdu Univ Informat Technol, Resources & Environm Coll, Chengdu, Peoples R China;

    Nanchang Univ, Coll Chem, Inst Appl Chem, Nanchang, Peoples R China;

    Sichuan Univ, Coll Architecture & Environm, Chengdu, Peoples R China;

    Sichuan Univ, Inst New Energy & Low Carbon Technol, Chengdu, Peoples R China;

    Sichuan Univ, Coll Architecture & Environm, Chengdu, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    CO2 hydrogenation; Pt-4/gamma-Al2O3; Pt(111); Active site; Interface effects;

    机译：CO2加氢;Pt-4 /γ-Al2O3;Pt（111）;活性部位;界面效应;

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