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首页> 外文期刊>Energy & environmental science >Computational screening of dopants for photocatalytic two-electron reduction of CO_2 on anatase (101) surfaces
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Computational screening of dopants for photocatalytic two-electron reduction of CO_2 on anatase (101) surfaces

机译：用于锐钛矿（101）表面光催化CO_2的双电子还原的电子掺杂筛选

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摘要

We have carried out first-principles calculations to explore reaction mechanisms of the 2e reduction of CO_2 to HCOOH or CO in photochemical reactions catalyzed by anatase (101) surface. Two energetically competitive reaction pathways to HCOOH were identified, which involve initial le (vis bidentate) and 2e (via monodentate) reduction steps, respectively. The pathways of producing CO were also explored. From the electronic structure analysis, we have shown the role of the anatase surface in facilitating electron and proton transfer in CO_2 reduction. Based on the determined rate-limiting step, we have carried out screening of substitutional surface cation doping and found metallic elements that could substantially lower the reaction barriers. A simple model describing the relationship between the activation barriers and the binding energies of CO_2~- to the dopant surface site is proposed.
机译：我们已经进行了第一性原理计算，以探索由锐钛矿（101）表面催化的光化学反应中CO_2 2e还原为HCOOH或CO的反应机理。确定了两种向HCOOH进行激烈竞争的反应途径，分别涉及初始的le（对二齿）和2e（通过单齿）还原步骤。还探讨了产生CO的途径。从电子结构分析，我们已经表明了锐钛矿表面在促进CO_2还原中电子和质子转移中的作用。基于确定的限速步骤，我们进行了替代性表面阳离子掺杂的筛选，发现了可以大大降低反应势垒的金属元素。提出了一个简单的模型，描述了活化势垒与CO_2〜-与掺杂剂表面位点的结合能之间的关系。

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  • 来源
    《Energy & environmental science》 |2012年第3期|p.6196-6205|共10页
  • 作者

    Haiying He; Peter Zapol; Larry A. Curtiss;

  • 作者单位

    Materials Science Division, Argonne National Laboratory, Argonne, IL 60561, USA;

    Materials Science Division, Argonne National Laboratory, Argonne, IL 60561, USA;

    Materials Science Division, Argonne National Laboratory, Argonne, IL 60561, USA,Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL 60561, USA;

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