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

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 in..