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

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

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


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

Original languageEnglish
Pages (from-to)971-981
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number2
Publication statusPublished - 14 Jan 2021


Dive into the research topics of 'The rational design of Li-doped nitrogen adsorbents for natural gas purification'. Together they form a unique fingerprint.

Cite this