Catalytic growth of N-doped MgO on Mo(001)

Grob, Martin; Pratzer, M.; Morgenstern, Markus

doi:10.1103/physrevb.86.075455

Cited by 7 publications

(20 citation statements)

References 50 publications

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“…This agrees with the results of Pesci et al who suggested that the substitutional doping of MgO with N can be realized under oxygen-poor conditions. 26 Here we can conclude that the adsorption of the investigated elements at the O vacancy site becomes more exothermic as the position of the doping element in the PTE approaches that of oxygen. The adsorption of an O atom at an O vacancy site restores perfect MgO(001) and E b (O), in this case, equals À9.37 eV.…”

Section: Structural Electronic and Magnetic Properties Of X-doped (Xmentioning

confidence: 62%

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Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces

Pašti

Skorodumova

2016

Phys. Chem. Chem. Phys.

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Doping of simple oxide materials can give rise to new exciting physical and chemical properties and open new perspectives for a variety of possible applications. Here we use density functional theory calculations to investigate the B-, C- and N-doped MgO(001) surfaces. We have found that the investigated dopants induce magnetization of the system amounting to 3, 2 and 1 μB for B, C and N, respectively. The dopants are found to be in the X(2-) state and tend to segregate to the surface. These impurity sites also present the centers of altered chemical reactivity. We probe the chemisorption properties of the doped MgO(001) surfaces with the CO molecule and atomic O. The adsorption of CO is much stronger on B- and C-doped MgO(001) compared to pure MgO(001) as the impurity sites serve as potent electron donors. The situation is similar to the case of atomic oxygen, for which we find the adsorption energy of -8.78 eV on B-doped MgO(001). The surface reactivity changes locally around the dopant atom, which is mainly restricted to its first coordination shell. The presented results suggest doped MgO as a versatile multifunctional material with possible use as an adsorbent or a catalyst.

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Section: Structural Electronic and Magnetic Properties Of X-doped (Xmentioning

confidence: 62%

“…Namely, in ref. 26 the DFT+U approach has been used. The calculated electronic structure of N-MgO(001) also qualitatively agrees with the one given in Ref.…”

Section: Structural Electronic and Magnetic Properties Of X-doped (Xmentioning

confidence: 99%

Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces

Pašti

Skorodumova

2016

Phys. Chem. Chem. Phys.

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“…Due to their atomic sizes these dopants are considered as suitable ones for MgO, bulk, surface or nanostructures, in particular, nanotubes addressed here. Namely, these atoms are close to Mg and O in the Periodic [19]. An additional motivation for the present research is very the very promising reactivity of doped MgO(001) surfaces, predicted theoretically [21,22].…”

Section: Introductionmentioning

confidence: 80%

“…[21]. For F and Li, having 2s 2 np 5 [19]. Since F can only receive 1 electron to completely fill its p-shell, the magnetization is now due to an excess charge on the surrounding Mg atoms, amounting to 1 µ B (Fig.…”

Section: Structural Electronic and Magnetic Properties Of Doped Mgomentioning

confidence: 99%

“…Its most stable surface, MgO(001), shows very poor reactivity [12], but its properties can be modified using various strategies [13][14][15][16][17][18]. Recently, the d 0 magnetism has been observed in N-doped MgO films with N taking the position of O in the MgO lattice [19]. The appearance of magnetic moment has also been predicted by Shein et al in the case of C-doped multi-walled MgO nanotubes, where the C atom is introduced into the lattice instead of oxygen [20].…”

Section: Introductionmentioning

confidence: 99%

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Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

Jovanović

Petković

Pašti

et al. 2018

Applied Surface Science

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Oxide materials offer a wide range of interesting physical and chemical properties.Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT calculations to investigate the physical and chemical properties of small hexagonal MgO nanotubes of different length. We analyzed the effect of Li, B, C, N, and F doping on the properties of the nanotubes. We find that all dopants favor the edge positions when incorporated into the nanotubes. Doping results in the net magnetization whose value depends on the type of the impurity. Using the CO molecule as a probe, we studied the adsorption properties of pristine and doped MgO nanotubes. Our results show that the dopant sites are also the centers of significantly altered chemical reactivity. While pristine MgO nanotubes adsorb CO weakly, very strong adsorption at the dopant sites (B-, C-, and N-doped nanotubes) or neighboring edge atoms (Fand Li-doped nanotubes) is observed. Our results suggest that impurity engineering in oxide materials can be a promising strategy for the development of novel materials with possible use as selective adsorbents or catalysts.

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Chromium-Doped MgO Thin Films: Morphology, Electronic Structure, and Segregation Effects

2015

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Incorporation of Cr into a crystalline MgO(001) thin film has been investigated by means of scanning tunnelingmicroscopy, X-ray photoelectron spectroscopy, and diffraction. For this purpose, samples of different Cr content (0−33 at %) and postannealing treatments (300−1050 K) have been analyzed. The Cr impurities mainly adopt a 3+ oxidation state, which renders the formation of compensating Mg vacancies necessary to maintain charge neutrality. Only at 33 at % doping amount are Cr6+ species detected in the as-grown films, indicating the development of a metastable CrO3 phase. At low doping level, the Cr ions fully dissolve in the MgO lattice, while segregation toward the surface is observed for Cr-rich films. In the latter case, a new surface oxide develops that is characterized by a lower binding energy of the Mg 1s and Cr 2p core levels and a (2 × 1) superstructure with respect to weakly doped MgO. In combination with a distinct 4-fold symmetric XPD pattern, the new surface phase resembles Mg chromite (MgCr2O4) growing on top of the heavily doped MgO film. Our study provides insight into the technologically relevant transition region between doped binary and ternary oxides

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Catalytic growth of N-doped MgO on Mo(001)

Cited by 7 publications

References 50 publications

Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces

Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces

Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping – Theoretical study

Chromium-Doped MgO Thin Films: Morphology, Electronic Structure, and Segregation Effects

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