@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 {48695,
	title = {Electronic fingerprints for diverse interactions of methanol with various Zn-based systems},
	journal = {Surface Science},
	volume = {736},
	year = {2023},
	month = {OCT},
	pages = {122350},
	type = {Article},
	abstract = {<p>
	We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet{\textquoteright}s interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.</p>
},
	keywords = {DFT, Electronic properties, Methanol, Zn-based systems, ZnO},
	issn = {0039-6028},
	doi = {10.1016/j.susc.2023.122350},
	author = {Mehta, Shweta and Joshi, Kavita}
}
