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Vinokurova, M. V.; Vinokurova, A. A.; Derlyukova, L. E.

doi:10.1023/a:1021395320408

Cited by 4 publications

(4 citation statements)

References 2 publications

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“…According to our DFT calculations ͑Table II͒, there is a very strong interaction between SO 2 and the Ti sites of metcar Ti 8 C 12 . The reactivity of Ti 8 C 12 towards SO 2 is much higher than that of Ti 14 …”

Section: Reaction Of So 2 With Metcar Ti 8 C 12mentioning

confidence: 87%

“…In recent years the search for systems with a high efficiency for SO 2 removal has been receiving a lot of attention, in some cases using SO 2 adsorption and trapping as an alternative approach to abate this pollutant species. 1 SO 2 adsorptions on pure metal surfaces, 2-10 alloy surfaces, 2,11,12 and metal oxide surfaces [13][14][15][16][17][18][19][20] have been extensively studied with both experiment and theory. These studies have shown that SO 2 decomposes on the early transition metals below 200 K. 3, 9 On late transition metals ͑Pt, Pd, Rh͒ or their alloys, SO 2 dissociates at temperatures above 200 K. [9][10][11][12] In addition, SO 2 adsorbs weakly on Au͑111͒ ͑Ref.…”

Section: Introductionmentioning

confidence: 99%

“…24 -26 In broad terms, the transition metal carbides of groups 4 -6 not only have unique properties combining those of both metals and ceramics but also are good electrical and thermal conductors while possessing ultrahardness, very high melting points, and stability. Recently, a few studies have indicated that transition metal carbide catalysts may play unique role in many desulfurization processes involving molecules, such as H 2 S, 23 CH 3 SH, 23 and C 4 H 4 S. 14,23,27,28 In this respect, the carbide systems exhibit stronger catalytic potential than the parent metal systems in terms of combining high activity and stability. 29 However, very little is known about the behavior of transition metal carbides towards SO 2 .…”

Section: Introductionmentioning

confidence: 99%

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Interaction of sulfur dioxide with titanium–carbide nanoparticles and surfaces: A density functional study

Liu

Rodríguez

2003

The Journal of Chemical Physics

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Articles you may be interested inElectronic, magnetic structure and water splitting reactivity of the iron-sulfur dimers and their hexacarbonyl complexes: A density functional study A density functional theory study of the dissociation of H 2 on gold clusters: Importance of fluxionality and ensemble effects Adsorption, diffusion, and dissociation of molecular oxygen at defected TiO 2 (110): A density functional theory study J. Chem. Phys. 120, 988 (2004); 10.1063/1.1631922Combining density-functional calculations with kinetic models: NO/Rh (111) In the control of environmental pollution, metal carbides are potentially useful for trapping and destroying sulfur dioxide (SO 2 ). In the present study, the density functional theory was employed to study the surface structures and electronic properties of the adsorbed SO 2 on titanium carbides: metcar Ti 8 C 12 , nanocrystal Ti 14 C 13 , and a bulk TiC͑001͒ surface. The geometries and orientations of SO 2 were fully optimized on all these substrates. Our calculations show that, in spite of the high C/Ti ratio and C 2 groups, metcar Ti 8 C 12 exhibits extremely high activity towards SO 2 . The S-O bonds of SO 2 spontaneously break on Ti 8 C 12 . The products of the decomposition reaction ͑S, O͒ interact simultaneously with Ti and C sites. The C atoms are not simple spectators, and their participation in the dissociation of SO 2 is a key element for the energetics of this process. Nanocrystal Ti 14 C 13 also displays a strong interaction with SO 2 . Although the dissociation of SO 2 on Ti 14 C 13 cannot proceed as easily as that on Ti 8 C 12 , it could occur by thermal activation even at very low temperature. SO 2 is weakly bonded with the bulk TiC͑001͒ surface. By thermal activation the dissociation of SO 2 on a TiC͑001͒ surface may also take place but it should be much more difficult than that on Ti 14 C 13 . Therefore, we suggest that the carbide nanoparticles (Ti 8 C 12 and Ti 14 C 13 ) should have special chemical activity towards SO 2 removal associated with their ''magic'' structures.

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Section: Reaction Of So 2 With Metcar Ti 8 C 12mentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Interaction of sulfur dioxide with titanium–carbide nanoparticles and surfaces: A density functional study

Liu

Rodríguez

2003

The Journal of Chemical Physics

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“…From the new results obtained from the full Belle data sample, the following conclusions could be made [45,46]. By using the decay channel X → J/ψπ + π − , Belle determined the mass difference of X produced in B 0 → K 0 X and B + → K + X decays, ∆M = (−0.71 ± 0.96 ± 0.19) MeV; from this they conclude that X is the same particle in both reactions.…”

Section: Properties Of X(3872)mentioning

confidence: 99%