@article {48036,
	title = {From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study},
	journal = {Applied Surface Science},
	volume = {602},
	year = {2022},
	month = {NOV},
	pages = {154150},
	type = {Article},
	abstract = {<p>
	Methanol is an interesting and important molecule to study because of its potential to replace existing fuels. It is also a prominent hydrogen source which can be used to generate hydrogen in-situ. ZnO is widely used as catalyst in synthesis of methanol from CO2 at industrial scale. In this work, we demonstrate that the same catalyst could be used for MeOH decomposition. We have investigated interaction of methanol with various flat and stepped facets of ZnO by employing Density Functional Theory (DFT). Two flat [(10(1)overbar 0) and (11(2)overbar 0)] and two stepped [(10(1)overbar 3) and (11(2)overbar 2)] facets are studied in detail for methanol adsorption. Chemisorption of MeOH with varying strength is common to all four facets. Most importantly spontaneous dissociation of O-H bond of methanol is observed on all facets except (11(2)overbar 0). Our DFT calculations reveal that molecular adsorption is favored on flat facets, while dissociation is favored on step facets. Also, (10(1)overbar 0) facet undergoes substantial reconstruction upon MeOH adsorption. Activation of C-H bond along with strengthening of C-O bond on ZnO facets suggest partial oxidation of methanol. With our DFT investigations, we dig deeper into the underlying electronic structure of various facets of ZnO and provide rationale for the observed facet dependent interaction of ZnO with MeOH.</p>
},
	keywords = {DFT, MeOH, Surface interactions, ZnO},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2022.154150},
	author = {Mehta, Shweta and Joshi, Kavita}
}
@article {49310,
	title = {From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions},
	journal = {Applied Surface Science},
	volume = {669},
	year = {2024},
	month = {OCT },
	pages = {160527},
	type = {Article},
	abstract = {<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>
},
	keywords = {DFT, Formaldehyde, MeOH, ZnO},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2024.160527},
	author = {Mehta, Shweta and Kasabe, Mirabai and Umbarkar, Shubhangi B. and Joshi, Kavita}
}
