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首页> 外文期刊>Environmental Science & Technology >Molecular Simulation Studies of CO_2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications
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Molecular Simulation Studies of CO_2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications

机译：碳模型化合物在碳捕获和封存中吸附CO_2的分子模拟研究

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摘要

Effects of oxygen-containing surface functionalities on the adsorption of mixtures including CO_2/CH_4,CO_2/N_2, and CO_2/H_2O have been investigated in the current work. Together with Bader charge analysis, electronic structure calculations have provided the initial framework comprising both the geometry and corresponding charge information required to cany out statistical-based molecular simulations. The adsorption isotherms and selectivity of CO_2 from CO_2/N_2 CO_2/ CH_4, and CO_2/H_2O gas mixtures were determined by grand canonical Monte Carlo simulations at temperature/pressure conditions relevant to carbon capture and sequestration applications. The interactions between the surfaces with induced polarity and nonpolar/polar molecules have been investigated. It has been observed that, due to the induced polarity of the surface functionalization, the selectivity of CO_2 over CH_4 increases from approximately 2 to higher than 5, and the selectivity of CO_2 over N_2 increases from approximately 5 to 20, especially in the low-pressure regime. However, water vapor will always preferentially adsorb over CO_2 in carbon-based systems containing oxygen functionalized surfaces at conditions relevant to carbon capture application. Molecular simulation results indicate that the surface chemistry in micropores is tunable thereby influencing the selectivity for enhanced uptake of CO_2.
机译：在目前的工作中，已经研究了含氧表面官能团对包括CO_2 / CH_4，CO_2 / N_2和CO_2 / H_2O的混合物吸附的影响。与Bader电荷分析一起，电子结构计算提供了初始框架，该初始框架同时包含了几何形状和相应的电荷信息，可以进行基于统计的分子模拟。在有关碳捕获和封存应用的温度/压力条件下，通过大经典的蒙特卡洛模拟，确定了CO_2 / N_2，CO_2 / CH_4和CO_2 / H_2O气体混合物的吸附等温线和选择性。已经研究了具有感应极性的表面与非极性/极性分子之间的相互作用。已经观察到，由于表面官能化的诱导极性，CO_2对CH_4的选择性从大约2增加到高于5，并且CO_2对N_2的选择性从大约5增加到20，特别是在低压力制度。然而，在与碳捕集应用有关的条件下，在含有氧官能化表面的碳基系统中，水蒸气将始终优先吸附CO_2。分子模拟结果表明，微孔中的表面化学性质是可调的，从而影响了提高CO_2吸收的选择性。

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  • 来源
    《Environmental Science & Technology》 |2013年第1期|95-101|共7页
  • 作者

    Yangyang Liu; Jennifer Wilcox;

  • 作者单位

    Department of Energy Resources Engineering, School of Earth Sciences, Stanford University, Green Earth Sciences 065, 367 Panama Street, Stanford, California 94305, United States;

    Department of Energy Resources Engineering, School of Earth Sciences, Stanford University, Green Earth Sciences 065, 367 Panama Street, Stanford, California 94305, United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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  • 正文语种 eng
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