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.