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Nitrogen removal from natural gas using solid boron: A first-principles computational study

机译:使用固态硼从天然气中脱氮:第一性原理计算研究

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摘要

Selective separation of nitrogen (N_2) from methane (CH_4) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N_2 and CH_4 are 3.64 A and 3.80 A, respectively). Here we theoretically study the adsorption of N_2 and CH_4 on B_(12) cluster and solid boron surfaces α-B_(12) and γ-B_(28). Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N_2 than CH_4, which provides very useful information for experimentally exploiting boron materials for natural gas purification.
机译:从天然气(CH_4)中选择性分离氮(N_2)在天然气纯化中非常重要,由于这两个分子的大小几乎相同(N_2和CH_4的分子直径分别为3.64 A和3.80 A),实现这一目标非常具有挑战性)。在这里,我们从理论上研究了N_2和CH_4在B_(12)团簇和固体硼表面α-B_(12)和γ-B_(28)上的吸附。我们的结果表明,这些缺电子硼材料在吸附和捕获N_2方面比CH_4具有更高的选择性,这为实验开发用于天然气净化的硼材料提供了非常有用的信息。

著录项

  • 来源
    《Fuel》 |2013年第7期|575-581|共7页
  • 作者单位

    Centre for Theoretical Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Brisbane, Australia;

    Center for Bioengineering and Biotechnology, China University of Petroleum (East China), Qingdao 266555, China;

    Institute of Superconducting & Electronic Materials, The University of Wollongong, NSW 2500, Australia;

    School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, Shandong 273165, China;

    School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, Shandong 273165, China;

    College of Medical and Life Science, University of Jinan, Jinan, Shandong 250022, China;

    School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001, Australia;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    N_2/CH_4 separation; Gas purification; DFT calculations;

    机译:N_2 / CH_4分离;气体净化;DFT计算;

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