Insight into the reaction mechanism of ethanol steam reforming catalysed by Co–Mo<sub>6</sub>S<sub>8</sub>

<p>The production of hydrogen via steam reforming of ethanol (SRE) is favourable for the use of hydrogen as an alternative fuel. Co–Mo<sub>6</sub>S<sub>8</sub> possesses high activity and stability for SRE to sustainably produce hydrogen. The competition among reaction pathways related to C–H, O–H, C–C, C–O cleavage and H<sub>2</sub> formation was studied. The adsorption and reaction of related intermediates in the ESR reaction pathway are described. The results indicated that the most feasible route for the decomposition of ethanol catalysed by Co–Mo<sub>6</sub>S<sub>8</sub> is CH<sub>3</sub>CH<sub>2</sub>OH*→CH<sub>3</sub>CH<sub>2</sub>O*→CH<sub>3</sub>CHO*→CH<sub>2</sub>CHO*→CHCHO*→CHCO*→CH*+CO*. The CH* can be decomposed into C*+H*, and CO* can be oxidised via the redox mechanism of the water gas shift (WGS) reaction. Thus the final products are CO<sub>2</sub> and H<sub>2</sub>. The present result may help people to design an SRE catalyst, which has the ability to break C–C to form CO and H<sub>2</sub>, then CO react with H<sub>2</sub>O in the WGS reaction generating CO<sub>2</sub> and H<sub>2</sub>.</p>