ABSTRACT
Attempts to regenerate the catalyst on stream have shown limited success with the loss of active sites. This chapter focuses on elaborating on the discussions on active site for the Methane dehydroaromatization (MDA) process, which are explored via experiments and quantum mechanical ab-initio density functional theory calculations in numerous studies. Understandings on the nature of active sites are expected to provide a molecular level mechanistic insight of the MDA reaction with a possibility to engineer the catalyst for increased stability and higher product yields. Following discussion elaborates on the thermodynamics, reactivity, and catalyst structure leading to an in-depth analysis of the nature of the active sites. Authors have simultaneously analyzed the products during the evolution of molybdenum species and have ascribed high yield of benzene formation to the generation of molybdenum carbide species as the active sites.
