High coke resistance of a Anatase (001) catalyst surface during dry reforming of methane
The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0-3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2.The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300-1000 K. Furthermore, we found that dehydrogenation of CH3, CH2 and CH will only Occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.
Source (journal)
The journal of physical chemistry: C : nanomaterials and interfaces. - Washington, D.C., 2007, currens
Washington, D.C. : 2018
1932-7447 [print]
1932-7455 [online]
122 :17 (2018) , p. 9389-9396
Full text (Publisher's DOI)
Full text (open access)
Research group
Project info
Multi-scale modeling of plasma catalysis/
Computer modeling for a better insight in the underlying mechanisms of plasma catalysis.
Physical chemistry of plasma-surface interaction (PSI).
Publication type
Publications with a UAntwerp address
External links
Web of Science
Creation 12.06.2018
Last edited 23.08.2022
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