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From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study

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dc.contributor.author Mehta, Shweta
dc.contributor.author Joshi, Kavita
dc.date.accessioned 2023-01-02T08:47:54Z
dc.date.available 2023-01-02T08:47:54Z
dc.date.issued 2023-01-02
dc.identifier.citation Applied Surface Science Volume 602, 15 November 2022, 154150 en
dc.identifier.uri http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/6179
dc.description.abstract 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 [(1010) and (1120)] and two stepped [(1013) and (1122)] 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 (1120). Our DFT calculations reveal that molecular adsorption is favored on flat facets, while dissociation is favored on step facets. Also, (1010) 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. en
dc.description.uri https://doi.org/10.1016/j.apsusc.2022.154150 en
dc.format.extent 7 p. en
dc.language.iso en_US en
dc.publisher Elsevier en
dc.subject Methanol en
dc.subject ZnO facets en
dc.subject Density Functional Theory en
dc.title From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study en
dc.type Article en
local.division.division Physical and Materials Chemistry Division en


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