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

N-2 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 (N-2) 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 N-2 and CH4. The result shows that the interaction between either gas and pristine MoS2 is very weak, but that between N-2 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 N-2 from CH4. This study provides valuable information for designing novel approaches and advanced materials for N-2 removal from natural gas with high efficiency.

Automated summary

In this study, the effects of doping on the adsorption of N-2 and CH4 on monolayer MoS2 were investigated using density functional theory. The results showed that doping B or C can significantly enhance the interaction between N-2 and MoS2, providing valuable information for the efficient removal of N-2 from natural gas.