Hydrogenation of CO to methanol over In-doped m-ZrO: a DFT investigation into the oxygen vacancy size-dependent reaction mechanism
Selective methanol synthesis via CO 2 hydrogenation has been thoroughly investigated over defective In-doped m-ZrO 2 using density functional theory (DFT). Three types of oxygen vacancies (Ovs) generated either at the top layer (O1_v and O4_v) or at the subsurface layer (O2_v) are chosen as surface...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2022-10, Vol.24 (38), p.23182-23194 |
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