From digital blueprint to chemical reality: Methanol to formaldehyde at ambient conditions

Partial oxidation of methanol to value added product presents an intriguing yet challenging process. Among these products, formaldehyde is the simplest and one of the most vital aliphatic aldehydes, which has extensive application across various domains. Industrially, silver and iron–molybdenum oxides are used as catalysts for the conversion of methanol to formaldehyde at elevated temperatures (600 °C and 250–400 °C, respectively). However, in this computational and experimental study, we have demonstrated the efficacy of ZnO as a catalyst. Notably, in the presence of ZnO, methanol readily converts to formaldehyde even under ambient conditions. We employed periodic density functional theory (DFT) to explore (101¯1) facet of ZnO to elucidate its interaction with methanol. Our comprehensive analysis identified the most active facet (101¯1) involved in the spontaneous conversion of methanol to formaldehyde. Subsequently, experimental validation supported our theoretical findings, demonstrating the conversion of methanol to formaldehyde with 100% selectivity at room temperature and atmospheric pressure in the presence of ZnO. This study exemplifies the pivotal role of theory in catalyst design. [Display omitted] •The interaction of methanol with the most prominent facet of ZnO (101¯1) has been investigated.•Thermodynamically, the most favorable outcome is spontaneous conversion of methanol to formaldehyde.•The theoretical results have been validated experimentally.•Methanol converts to formaldehyde with 100% selectivity at room temperature and atmospheric pressure.