Potential of Titania-covered Ag Catalysts for NO<i><sub>x</sub></i>Reduction: A DFT Study

Koga, Hiroaki; Tada, Kohei; Hayashi, Akihito; Ato, Yoshinori; Okumura, Mitsutaka

doi:10.1246/cl.161121

Cited by 15 publications

(8 citation statements)

References 38 publications

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“…Dimerization and its reverse process, homolytic cleavage, are basic chemical reactions, which are important for investigating heterogeneous reactions on surfaces [1,2,3,4,5,6,7,8,9,10,11,12]. For instance, dissociation of hydrogen on metal surfaces is an elementary reaction for hydrogenation by heterogeneous metal catalysts, and dimerization of nitrogen atoms and nitric monoxide (NO) molecules are regarded as elemental reactions for NO x elimination from exhaust gases.…”

Section: Introductionmentioning

confidence: 99%

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

et al. 2019

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The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0–0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.

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Section: Introductionmentioning

confidence: 99%

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

et al. 2019

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“…[4][5][6][7] For the study of catalysts, some metal catalysts are magnetic, and localized spin of reactant molecular radicals may remain when they are adsorbed onto the solid surfaces of catalysts. [8][9][10][11][12] Furthermore, because antiferromagnetic (AFM) phases exist near superconductive phases, investigation into the stability of the AFM phases is important to study superconductivity. [13][14][15][16][17][18] In general, the pursuit of accurate theoretical calculations is an important issue in quantum chemistry.…”

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confidence: 99%

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

Tada

Tanaka

Kawakami

et al. 2019

Appl. Phys. Express

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An estimation scheme is established for the spin contamination error (SCE) in spin-polarized density functional theory calculations with the plane-wave basis for crystals of one-dimensional materials. The size consistency of the scheme was confirmed via H-chain models, and the accuracy was confirmed by the comparison with the reported experimental values. The scheme was applied to real systems, specifically, tribromo-trioxotriangulene and [Ni(cyclohexanediamine)2Br]Br2 crystals. It clarified the SCEs on the energies of calculated models (0.049–3.093 eV). The presented scheme will enable the appropriate investigation and design of functional materials of nano (molecular) wire, superconductors, catalysts, quantum computing, and so on.

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“…For example, the FeO presents strongly interfacial interaction with Pt substrates. As a result, the FeO/Pt shows superior reactivity for catalyzing CO oxidation at low temperature. − Similarly, the ultrathin MgO on Ag(100) shows a low activation barrier for CO oxidation because the adsorption energy of CO is low. , Because of the transfer of interfacial electrons, ultrathin TiO 2 films on Ag(112) also show improved reactivity for the NO x reduction reaction …”

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confidence: 99%

“…19,20 Because of the transfer of interfacial electrons, ultrathin TiO 2 films on Ag(112) also show improved reactivity for the NO x reduction reaction. 21 Although the understanding of interfacial electronic interaction between noble metals and reducible supports has made great progress, the comprehension over mixed-metal oxides have not been well developed, because of their structural complexity and diversity of oxygen species. 22 Among the mixed-metal catalysts, one of the most frequently investigated systems are RuO 2 −TiO 2 mixed catalysts, which are widely applied in many important reactions, such as photocatalytic water splitting, CO oxidation, dehydrogenation of HCl, NH 3 , and CH 3 OH, and electrocatalysis.…”

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The Nature of Loading-Dependent Reaction Barriers over Mixed RuO₂/TiO₂ Catalysts

Zha

Zhao

et al. 2018

ACS Catal.

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Mixed-metal oxides are one of the most frequently used catalysts in chemical industry, because the superior catalytic reactivity can be achieved by taking advantage of the synergetic effects of their parent oxides. However, the interfacial electronic interactions between metal oxides remain unclear, because of their structural complexity. This paper describes the modulation of catalytic performance of mixed RuO 2 /TiO 2 catalysts via adjusting the loading amount of RuO 2 . We show that, at very low loadings, the majority of RuO 2 catalysts can be anchored at the defective sites of TiO 2 substrates. Spectroscopic studies, combined with density functional calculations, indicate that electrons transfer from defective sites of substrates to RuO 2 , causing an increase in the apparent reaction barrier of CO oxidation. As the loading of Ru increases, RuO 2 starts to appear on the terrace of TiO 2 , and the apparent reaction barrier of CO oxidation decreases. At the medium loading of ∼0.75 wt %, the lowest apparent reaction barrier is achieved. The phenomenon can be attributed to the electron transfer from RuO 2 to the terrace of TiO 2 . By further increasing the loading of Ru, the apparent reaction barrier rises again. When the loading of Ru is more than 2 wt %, the apparent reaction barrier is found to be very comparable to that over RuO 2 catalysts supported on an inert substrate, indicating that the electronic effect of TiO 2 is isolated underneath thick RuO 2 overlayers. The demonstrated loading−electron transfer−reaction barrier relationship at RuO 2 /TiO 2 catalysts provides an insight into the interfacial interaction between mixed oxides and can be readily extended to many other catalytic systems.

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Potential of Titania-covered Ag Catalysts for NO_xReduction: A DFT Study

Cited by 15 publications

References 38 publications

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

The Nature of Loading-Dependent Reaction Barriers over Mixed RuO₂/TiO₂ Catalysts

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Potential of Titania-covered Ag Catalysts for NOxReduction: A DFT Study

Cited by 15 publications

References 38 publications

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

The Nature of Loading-Dependent Reaction Barriers over Mixed RuO2/TiO2 Catalysts

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Potential of Titania-covered Ag Catalysts for NO_xReduction: A DFT Study

The Nature of Loading-Dependent Reaction Barriers over Mixed RuO₂/TiO₂ Catalysts