Adsorption of nonmetallic elements on defect-free MgO(001) surface – DFT study

Pašti, Igor A.; Baljozović, Miloš; Skorodumova, Natalia V.

doi:10.1016/j.susc.2014.09.012

Cited by 22 publications

(37 citation statements)

References 74 publications

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“…These gaps are still much narrower than the one of bulk MgO, which amounts to 6.3 eV (for surface) and 7.8 eV (for bulk) [38]. For the (MgO) 12 nanotubes the band gap of 3.39 eV was previously reported [26], which is in-between our PBE and B3LYP values. We analyzed the electronic states of pristine hexagonal MgO nanotubes by visualizing the integrated local densities of states (ILDOS) of the top of the valence band and the bottom of the conduction band obtained in the periodic PBE calculations (Fig.…”

Section: Structural Electronic and Magnetic Properties Of Doped Mgosupporting

confidence: 61%

“…The theoretical investigation of small (MgO) 3k clusters shows that for k < 6, the hexagonal nanotubes are preferred over the rock salt structures [25]. Changes of the chemical properties of such MgO nanotubes (k = 4) was reported by Yang et al [26] who showed that substitutional doping by Ni, Pd and Pt enhanced the CO adsorption properties of hexagonal (MgO) 12 (k = 4) nanotubes. The mentioned dopants replaced Mg atoms in the MgO nanotubes that significantly affected the CO adsorption energies.…”

Section: Introductionmentioning

confidence: 90%

“…Fig. 1 shows the doped (MgO) 12 nanotube consisting of four (MgO) 3 rings. One dopant atom per nanotube was introduced, substituting an O atom in the case of B-, C-, N-, and F-doping, and a Mg atom in the case of Li-doping.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The data for the (MgO) 12 nanotubes are provided in Table 1. The corresponding optimized structures (QE-PBE results) with indicated bond lengths are presented in Figure S1 (Supplementary Information).…”

Section: Structural Electronic and Magnetic Properties Of Doped Mgomentioning

confidence: 99%

“…Magnesium oxide which appears in the rock salt structure [10] is very stable, both thermally and chemically, and as such is applied in many areas, ranging from refractory materials [11] to catalysis [5,6]. 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].…”

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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Section: Structural Electronic and Magnetic Properties Of Doped Mgosupporting

confidence: 61%

Section: Introductionmentioning

confidence: 90%

Section: Computational Detailsmentioning

confidence: 99%

Section: Structural Electronic and Magnetic Properties Of Doped Mgomentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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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The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study

Morteo-Flores

Roldán

2021

ChemPhysChem

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The acid-base character of oxide supports is crucial for catalytic reactions. In this work, the acid-base properties of five oxide surfaces common in heterogeneous catalysis were investigated and related to their interaction with monolignol compounds derived from lignin. We have used density functional theory simulations also to understand the role of the surfaces' hydroxylation state. The results show that moderate hydroxyl coverage on the amphoteric γ-Al 2 O 3 (110) slightly strengthens the oxy-compounds' adsorption due to an increase in Lewis acidity. Similarly, low hydroxyl coverage on the reducible TiO 2 (101) enlarges its adsorption capacity by up to 42 % compared with its clean surface. The higher affinity is attributed to the more favourable interaction between the surface-OH groups and the aromatic rings. Overall, the results indicate that hydroxyl coverage enhances the amphoteric and reducible adsorption capacity towards aromatic species.

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Surface-scale affinity and adsorption selectivity of alkaline earth metal oxides to H2O and CO2: Insight into SOFC anode modification

Han

Yang

Kong

2020

Applied Surface Science

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Adsorption of nonmetallic elements on defect-free MgO(001) surface – DFT study

Cited by 22 publications

References 74 publications

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

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

The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study

Surface-scale affinity and adsorption selectivity of alkaline earth metal oxides to H2O and CO2: Insight into SOFC anode modification

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