01960nas a2200229   4500008004100000022001400041245009500055210006900150260000900219300001100228490000800239520124200247653000801489653001701497653000901514653000801523100001801531700002001549700002801569700001801597856011501615       2024                        eng d  a0169-433200aFrom digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions0 aFrom digital blueprint to chemical reality methanol to formaldeh  cOCT   a1605270 v6693 a<p>
	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 degrees C and 250-400 degrees 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 (10 1 1) facet of ZnO to elucidate its interaction with methanol. Our comprehensive analysis identified the most active facet (10 1 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.</p>
10aDFT10aFormaldehyde10aMeOH10aZnO1 aMehta, Shweta1 aKasabe, Mirabai1 aUmbarkar, Shubhangi, B.1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/digital-blueprint-chemical-reality-methanol-formaldehyde-ambient-conditions