First-principle insights into the catalytic role of indium oxide in methanol steam reforming

Using first-principle methods, we have shown that formaldehyde can be selectively converted to CO2 over In2O3(110). The OH generated from the splitting of water was found to assist in the dehydrogenation of formaldehyde to give the corresponding formyl (CHO) species. Rather than direct dehydrogenation, a hydrogen atom from the CHO was then removed by a neighboring OH to produce CO. Finally, in favoring of desorption, the CO seized a lattice O atom to yield CO2. Our calculation results indicate that In2O3 plays an important role in terms of selectivity during the methanol steam reforming reaction without the participation of the PdIn alloy, confirming the experimentally observed selectivity towards CO2.

Graphical AbstractOur calculation results indicate that In2O3 plays an important role in terms of the selectivity during methanol steam reforming (MSR), confirming the experimentally observed selectivity towards CO2.Figure optionsDownload as PowerPoint slide