Insights into Cis-Amide-Modified Carbon Nanotubes for Selective Purification of CH and H from Gas Mixtures: A Comparative DFT Study.

Among a plethora of mixtures, the methane (CH) and hydrogen (H) mixture has garnered considerable attention for multiple reasons, especially in the framework of energy production and industrial processes as well as ecological considerations. Despite the fact that the CH/H mixture performs many critical tasks, the presence of other gases, such as carbon dioxide, sulfur compounds like HS, and water vapor, leads to many undesirable consequences. Thus purification of this mixture from these gases assumes considerable relevance.