DFT investigation of molybdenum oxocarbide formation from MoO3Report as inadecuate

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Structural Chemistry

, Volume 23, Issue 5, pp 1417–1424

First Online: 26 May 2012Received: 28 July 2011Accepted: 20 December 2011


The present paper summarizes theoretical investigations of geometry and electronic structure of molybdenum oxocarbide, whose formation is modeled by systematic replacement of lattice oxygen atoms in MoO3 by carbon atoms or by CH2 groups. Both, in bulk and in the small surface cluster, the formation of molybdenum oxocarbide is accompanied by by-products observed in experiment, namely C2 species and CO. The present theoretical studies reveal that these are formed without reaction barrier, even though in bulk the atom mobility is limited. The thermodynamic considerations based on the obtained DFT results indicate that the process of MoO3 reduction to yield oxocarbides is endoenergetic and there is no synergy between the amount of carbon already introduced to the system and the energetic cost of replacing oxygen atoms by CH2.

KeywordsMoO3 Mo2C ZSM-5 Aromatization of methane DFT We would like to dedicate this paper to Professor Malgorzata Witko who introduced us to the world of quantum chemistry calculations.

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Author: Dorota Rutkowska-Zbik - Robert Grybos - Renata Tokarz-Sobieraj

Source: https://link.springer.com/

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