Quantum chemical SINDO1 study of vanadium pentoxide

Zhanpeisov, Nurbosyn U.; Bredow, Thomas; Jug, Karl

doi:10.1007/bf00813739

Cited by 26 publications

(14 citation statements)

References 27 publications

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“…The length of these O-H bonds is set to 0.97 A ˚, which corresponds to the O-H equilibrium distances in the V6 cluster under full optimization (0.972-0.973 A ˚). This O-H distance is in-between, for example, those from previous calculations on the V 2 O 5 system by Zhanpeisov (0.96 A ˚), 30 and by Sauer (1.00 A ˚). 31 Such a V6 cluster has been successfully applied to investigate the interaction between V 2 O 5 and the alkali dopants.…”

Section: Methodssupporting

confidence: 82%

Brønsted-NH4+ mechanism versusnitrite mechanism: new insight into the selective catalyticreduction of NO by NH3

Yuan

et al. 2011

Phys. Chem. Chem. Phys.

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The selective catalytic reduction (SCR) of NO by NH(3) over V(2)O(5)-based catalysts is used worldwide to control NO(x) emission. Understanding the mechanisms involved is vital for the rational design of more effective catalysts. Here, we have performed a systematic density functional theory (DFT) study of a SCR reaction by using cluster models. Three possible mechanisms have been considered, namely (i) a Lewis acid mechanism, (ii) a Brønsted acid mechanism and (iii) a nitrite mechanism. Our calculations down-play the significance of mechanism (i) due to its high barrier as well as the incorrect reaction order. On the other hand, our calculations demonstrate that both mechanisms (ii) and (iii) can lead to a first order reaction with respect to NO with the predicted barriers being consistent with the experimental observations. Thus, we conclude: there exists two competitive pathways for SCR. Mechanism (ii) is dominant when the Brønsted acidity of the catalysts is relatively strong, while mechanism (iii) becomes important when Brønsted acidity is weak or absent. Importantly, we demonstrate that the latter two mechanisms share a common feature where N-N bond formation is ahead of N-H bond cleavage, in contrast to that in mechanism (i). Such a sequence provides an effective way to reduce the side reaction of ammonia combustion since the relatively strong N-N bond has already been formed.

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Section: Methodssupporting

confidence: 82%

Brønsted-NH4+ mechanism versusnitrite mechanism: new insight into the selective catalyticreduction of NO by NH3

Yuan

et al. 2011

Phys. Chem. Chem. Phys.

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“…24 This is possible because a quasilinear relationship exists between the aforementioned properties and a properly defined relative average coordination number of the cluster. All our previous studies are based on this validity, which was shown to hold also for other systems such as NaCl, 24 TiO 2 , 25 V 2 O 5 , 26 and LiAl. 27 …”

Section: Methods Of Calculationmentioning

confidence: 69%

MSINDO Study of Water Adsorption on the Clean MgO(100) Surface

Tikhomirov

Jug

2000

J. Phys. Chem. B

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“…These improvements made it possible to study larger and therefore more realistic models for adsorption studies on TiO2 (rutile and anatase), including surface relaxation and oxygen defects [85]; for photochemical dissociation of water at anatase particles [86] and monolayer CO, CO2 and H20 adsorption at MgO (100) surfaces [87]. Subsequently the field of interest has been extended to vanadium pentoxide, nickel oxide and zinc oxide [88,89].…”

Section: Methodsmentioning

confidence: 98%

Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis

Gerson

Jones

Simpson

et al. 2001

Ionics

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Abstract. Over the past 20 years quantum-chemical methods have been developed sufficiently so that they can now be applied to the elucidation of the complex mechanistic processes that occur during metal oxide dissolution and catalysis reactions. Many of the reactions occurring during these processes are not directly accessible to experimental techniques and therefore quantum-chemical modelling can be applied to probe the individual reaction steps involved in the overall mechanism.Quantum chemistry provides the means of calculating the electronic properties of solids (e.g. band structures) structural properties of solids and surfaces (for instance surface relaxation and rumpling) heats of formation and reaction, activation energies, spectroscopic excitation energies and vibrational frequencies. Three case studies are described, which have been chosen to cover a range of quantum chemical applications and methodologies. These case studies are a) the dissolution mechanism of MgO, b) the parameterisation of titanium dioxide for the determination of electronic properties and c) the mechanism and energetics of adsorption of Pd onto rutile. These case studies utilise Hartree-Fock semiempirical and ab initio quantum-chemical methods as well as density functional methodologies. A range of model types are used, namely cluster models embedded in pseudo-atoms, 3-dimensional periodic models and 2-dimensional periodic surface models.

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Quantum chemical SINDO1 study of vanadium pentoxide

Cited by 26 publications

References 27 publications

Brønsted-NH4+ mechanism versusnitrite mechanism: new insight into the selective catalyticreduction of NO by NH3

Brønsted-NH4+ mechanism versusnitrite mechanism: new insight into the selective catalyticreduction of NO by NH3

MSINDO Study of Water Adsorption on the Clean MgO(100) Surface

Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis

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