The rational design of Li-doped nitrogen adsorbents for natural gas purification

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Jialuo He
  • Seyed Hesam Mousavi
  • Guoliang Li
  • Zhikao Li
  • Abdol Hadi Mokarizadeh
  • Eric F. May
  • Gang Li

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)971-981
Journal / PublicationPhysical Chemistry Chemical Physics
Volume23
Issue number2
Online published11 Dec 2020
Publication statusPublished - 14 Jan 2021

Abstract

Separation of nitrogen (N2) and methane (CH4) is one of the most challenging and energy-intensive processes in the natural gas industry, due to their close physico-chemical properties. The quest for an effective N2-selective adsorbent has long been the focus of research; however, the results have been sparse. In this work, a first-principle study has been used to construct and investigate Li-doped polycyclic aromatic hydrocarbons (PAHs) for N2 rejection in natural gas purification. We doped lithium on a series of linear/nonlinear PAHs consisting of two to six benzene rings. The adsorption affinity of the Li-doped organic molecular systems toward N2 and CH4 was evaluated by calculating the interaction energy using density functional theory. From the gas adsorption selectivities for different Li-doped PAHs, Li-doped phenanthrene and chrysene showed the highest N2 over CH4 equilibrium selectivities, with values of 119.7 and 80.8, respectively. It was found that the Li atom enabled the π bond of the aromatic substrate to interfere with the N2 lowest unoccupied molecular orbital, resulting in strong physisorption of N2. These results indicate the high potential of Li-doped phenanthrene and chrysene for N2 removal from natural gas. This journal is

Citation Format(s)

The rational design of Li-doped nitrogen adsorbents for natural gas purification. / He, Jialuo; Mousavi, Seyed Hesam; Li, Guoliang; Li, Zhikao; Mokarizadeh, Abdol Hadi; Shang, Jin; May, Eric F.; Li, Gang.

In: Physical Chemistry Chemical Physics, Vol. 23, No. 2, 14.01.2021, p. 971-981.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review