A Review on the Applications of “Catalysis Under 2D‑Cover” for Small Molecule Activation

Abstract

Abstract | Development of catalysts for the sustainable and energy-efficient valorisation of small molecules has gained much attention in recent years. In this regard, a large number of catalysts have been developed, especially organometallic and heterogeneous catalysts. However, the poor stability, selectivity, sintering, and poisoning effects limit the application of these catalysts. ‘Confined catalysis’, in which catalytic processes take place within a unique chemical environment created by confinement within the catalytic system, has emerged as an effective strategy to enhance the activity, selectivity, and stability of catalysts for small molecule activation. This review explores various two-dimensional (2D) confined catalytic systems and their applications in the conversion of small molecules such as CO2 , N2 , NH3 , H2O, and O2 into value-added products. Specifically, it highlights recent computational studies, offering insight into the effect of structure and electronic structure of the catalytic systems, interaction between molecules, catalyst surface in confined spaces, etc., on small molecule activation. Keywords: Confined catalysis, Catalysis under cover, Small molecule activation, Density functional theory, 2D-materials