Selective conversion of ethane to value added products on RhO2(1 1 0): A DFT and microkinetic simulation study

Abstract

The selective conversion of small alkanes into value-added products presents a significant challenge in catalysis due to the strong tendency toward complete oxidation. In this study, we employed DFT calculations and TPRS simulations to investigate ethane oxidation on the RhO₂(1 1 0) surface. Our results demonstrate that the moderate reactivity of RhO₂(1 1 0) enhances selectivity for ethylene production, positioning RhO₂(1 1 0) as a promising catalyst for the selective oxidation of small alkanes and improved yields of value-added products. Extending beyond RhO₂, we propose that highly reactive transition metal oxide surfaces may exhibit similar C₂H₄ desorption mechanisms involving C₂H₄ reformation-based desorption, as supported by comparisons with highly active IrO₂. This insight suggests that catalytic strategies designed to facilitate reverse reactions for C₂H₄ reformation hold potential for boosting C₂H₄(g) production from C₂H₆ oxidation on active transition metal oxides.