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首页> 外文期刊>Clays and clay minerals >FIRST PRINCIPLES AB INITIO STUDY OF CO_2 ADSORPTION ON THE KAOLINITE (001) SURFACE
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FIRST PRINCIPLES AB INITIO STUDY OF CO_2 ADSORPTION ON THE KAOLINITE (001) SURFACE

机译：第一原理从头开始研究高岭石（001）表面上的CO_2吸附

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摘要

The capture and storage of carbon dioxide (CO_2) have considerable potential for mitigating climate change. Adsorption is one of the most popular methods for the storage of CO_2. The adsorption of CO_2 molecules on the hydroxylated (001) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics was studied systematically for a wide range of coverage, Θ [from 0.11 to 1.0 monolayers (ML)], and adsorption sites. The CO_2 was adsorbed on the two-fold bridge-x (see the text for a definition) and the one-fold top-x sites in the bent, recumbent configuration, and on the three-fold hollow-z, two-fold bridge-z site, and the one-fold top-z sites in the vertical configuration. The surface-adsorbed binding site of CO_2 was strongest at the bridge-x site and weakest at the top-z site. The adsorption energy increased with coverage, thus indicating the greater stability of surface adsorption and a tendency to form CO_2 islands (clusters) with increasing coverage. The other properties of the CO_2/ kaolinite (001) system, including the different charge distribution, the lattice relaxation, and the electronic density of states, were also studied and are discussed in detail.
机译：二氧化碳（CO_2）的捕获和储存具有缓解气候变化的巨大潜力。吸附是最流行的CO_2储存方法之一。利用密度泛函理论，在广义梯度近似和超级单元法的基础上，研究了CO_2分子在高岭土羟基化（001）表面的吸附。系统地研究了吸附结构和高能材料的覆盖率依赖性，适用于广泛的覆盖率Θ[从0.11到1.0单层（ML）]和吸附位点。 CO_2吸附在弯曲的斜躺构型的两倍桥x（参见文本）和顶部x的位置，以及三重空心z的两倍桥上。 -z网站，以及垂直配置中的一折top-z网站。 CO_2的表面吸附结合位点在bridge-x位点最强，而在top-z位点最弱。吸附能随覆盖率的增加而增加，因此表明表面吸附的稳定性更高，并且随着覆盖率的增加，有形成CO_2岛（团簇）的趋势。还研究了CO_2 /高岭土（001）系统的其他特性，包括不同的电荷分布，晶格弛豫和电子态密度。

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  • 来源
    《Clays and clay minerals》 |2014年第2期|153-160|共8页
  • 作者

    Man-Chao He; Jian Zhao; Yang Li;

  • 作者单位

    State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China;

    State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China;

    State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Adsorption; Carbon Dioxide; First-principles Calculations; Kaolinite;

    机译：吸附;二氧化碳;第一性原理计算;高岭石;

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