B/C-doped MoS2 as promising materials for nitrogen removal from natural gas: A first-principles computational study

N2 removal is of great significance to the industrial production and usage of natural gas. It is necessary to find new methods and materials for separating nitrogen (N2) from methane (CH4) with high selectivity and efficiency. Molybdenum disulfide (MoS2) is a promising two-dimensional material. In this work, density functional theory (DFT) was applied to study the influences of non-mental (B, C, N, O and P) doping in 1H- or 1T'-MoS2 monolayer on the adsorption behaviors of N2 and CH4. The result shows that the interaction between either gas and pristine MoS2 is very weak, but that between N2 and MoS2 can be significantly improved by doping B or C. Nevertheless, the adsorption of CH4 is insensitive to such doping. The DFT computational results indicate that doping of B or C in MoS2 is a selective and efficient method to separate N2 from CH4. This study provides valuable information for designing novel approaches and advanced materials for N2 removal from natural gas with high efficiency.