Adsorption of NO on MoO3 (010) surface with different location of terminal oxygen vacancy defects: A density functional theory study

Zhang, Yan; Zuo, Zhijun; Lv, Xueyong; Li, Zhen; Li, Zhe; Huang, Wei

doi:10.1016/j.apsusc.2011.11.056

Cited by 23 publications

(9 citation statements)

References 41 publications

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“…We can comparet he adsorption of aN Om olecule on modified anatase (101) surfaces with that on other catalysts. The adsorptione nergies of aN Om olecule on Pt/BaO, MoO 3 with O defects, and BaTiO 3 are as high as À2.96, [53] À3.42, [54] and À2.28 eV, [55] respectively.T hese types of adsorptiona re stronger than that in this work. However,t he adsorption energies of aN Om olecule on Au [56] and graphene [57] are at most À0.71 and À0.18 eV,w hich are close to our results.…”

Section: Discussionmentioning

confidence: 99%

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Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Liu

Xiao

2017

ChemPhysChem

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NO adsorption on n-type and p-type modified anatase (101) surfaces is studied by using first-principles calculations. Both types of modifications can facilitate the adsorption of a NO molecule on an anatase (101) surface. The adsorption mechanisms for these two types of adsorption are different. On n-type modified surfaces, the N atom of the NO molecule is bonded to a surface Ti ion, that is, the unpaired electron on the π* orbital of the NO molecule forms a bond with an extra 3d electron of the surface Ti ion. On p-type modified surfaces, the N atom of the NO molecule is bonded to surface O . The unpaired electron of the NO molecule fills the empty 2p orbital of the modified surface, and the π* orbital of the NO molecule hybridizes with the surface valence band.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Liu

Xiao

2017

ChemPhysChem

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“…For example, more restrictive partial optimizations were used in two other studies examining adsorption of NO and NH 3 on the MoO 3 (010) surface, respectively. 44,45 Finally, the adsorption energy was computed as the difference between the total electronic energy of the adsorption model and the isolated H 2 O 2 molecule and cluster. The basis set superposition error (BSSE) 46 correction was calculated for all structures using the standard counterpoise procedure built into the Gaussian 03 and 09 code.…”

Section: Computational Proceduresmentioning

confidence: 99%

Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO₃(100) and H_0.33MoO₃(100) surfaces

et al. 2015

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“…Previous computational work [56][57][58][59][60][61][62][63][64][65][66][67][68][69][70][71][72][73] on MoO3 was performed for the (010) surface. This is the cleavage plane and therefore is expected to have the lowest surface energy and be predominantly present in MoO3 crystallites.…”

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Oxygen Vacancy Formation on α-MoO₃ Slabs and Ribbons

Agarwal

Metiu

2016

J. Phys. Chem. C

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MoO3 is a versatile catalyst for oxidation reactions that consists of bilayers connected by van der Waals interaction. In principle a MoO3 nanocrystal can be exfoliated to create twodimensional ribbons. For this article, we study the difference between the chemistry of slabs having a variety of crystal faces and that of the edges of ribbons cut from a two-dimensional bilayer. As a descriptor of chemical reactivity we use the energy of oxygen-vacancy formation: the easier it is to form an oxygen vacancy, the better oxidant the face of a slab or the edge of a two-dimensional ribbon is. We find that the properties of ribbon edges are different from those of the corresponding slab surfaces. The surface energies of slabs are in the order (010)s < (100)s < (101)s < (001)s, whereas the edge energies of ribbons are in the order <100>r ~ <101>r < <001>r (the subscript s indicates a slab and r, a ribbon). Among the surfaces studied, we have found that (001)s and (101)s faces have the lowest oxygen-vacancy formation energies, and (010)s has the highest. In contrast, among the edges studied, <101>r has the lowest vacancy formation energies. Our calculations suggest that no benefit is obtained by creating <100>r or <001>r ribbon edges. However, a significant decrease of oxygen-vacancy formation energies is observed on formation of <101>r edge by exfoliating (101)s slabs. Also, among the structures studied, we found <101>r edges to be the most reactive and (010)s surfaces to be the least reactive.

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Adsorption of NO on MoO3 (010) surface with different location of terminal oxygen vacancy defects: A density functional theory study

Cited by 23 publications

References 41 publications

Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO₃(100) and H_0.33MoO₃(100) surfaces

Oxygen Vacancy Formation on α-MoO₃ Slabs and Ribbons

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Adsorption of NO on MoO3 (010) surface with different location of terminal oxygen vacancy defects: A density functional theory study

Cited by 23 publications

References 41 publications

Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO3(100) and H0.33MoO3(100) surfaces

Oxygen Vacancy Formation on α-MoO3 Slabs and Ribbons

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Product

Resources

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Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO₃(100) and H_0.33MoO₃(100) surfaces

Oxygen Vacancy Formation on α-MoO₃ Slabs and Ribbons