Binding and stability of MgO monomers on anatase TiO2(101)

Nassar Doudin; Greg Collinge; Rudradatt R. Persaud; Pradeep Kumar Gurunathan; Mal Soon Lee; Vassiliki Alexandra Glezakou; David A. Dixon; Roger Rousseau; Zdenek Dohnálek

doi:10.1063/5.0047521

Binding and stability of MgO monomers on anatase TiO₂(101)

Nassar Doudin, Greg Collinge, Rudradatt R. Persaud, Pradeep Kumar Gurunathan, Mal Soon Lee, Vassiliki Alexandra Glezakou, David A. Dixon, Roger Rousseau, Zdenek Dohnálek

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

In catalysis, MgO is often used to modify the acid-base properties of support oxides and to stabilize supported metal atoms and particles on oxides. In this study, we show how the sublimation of MgO powder can be used to deposit MgO monomers, hither on anatase TiO2(101). A combination of x-ray electron spectroscopy, high-resolution scanning tunneling microscopy, and density functional theory is employed to gain insight into the MgO monomer binding, electronic and vibrational properties, and thermal stability. In the most stable configuration, the Mg and O of the MgO monomer bind to two surface oxygens and one undercoordinated surface titanium, respectively. The additional binding weakens the Mg-O monomer bond and makes Mg more ionic. The monomers are thermally stable up to 600 K, where the onset of diffusion into the TiO2 bulk is observed. The monomeric MgO species on TiO2(101) represent an ideal atomically precise system with modified acid-base properties and will be employed in our future catalytic studies.

Original language	English
Article number	47521
Journal	Journal of Chemical Physics
Volume	154
Issue number	20
DOIs	https://doi.org/10.1063/5.0047521
State	Published - May 28 2021
Externally published	Yes

Funding

This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. Experiments were performed at the EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle under Contract No. DE-AC05-76RL01830. Computational resources were provided by a user proposal at the National Energy Research Scientific Computing Center (NERSC) located at Lawrence Berkeley National Laboratory (LBNL). D.A.D. acknowledges the support of the Robert Ramsay Chair fund of The University of Alabama.

Funders	Funder number
U.S. Department of Energy
Battelle	DE-AC05-76RL01830
Office of Science
Basic Energy Sciences
University of Alabama
Chemical Sciences, Geosciences, and Biosciences Division

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title = "Binding and stability of MgO monomers on anatase TiO2(101)",

abstract = "In catalysis, MgO is often used to modify the acid-base properties of support oxides and to stabilize supported metal atoms and particles on oxides. In this study, we show how the sublimation of MgO powder can be used to deposit MgO monomers, hither on anatase TiO2(101). A combination of x-ray electron spectroscopy, high-resolution scanning tunneling microscopy, and density functional theory is employed to gain insight into the MgO monomer binding, electronic and vibrational properties, and thermal stability. In the most stable configuration, the Mg and O of the MgO monomer bind to two surface oxygens and one undercoordinated surface titanium, respectively. The additional binding weakens the Mg-O monomer bond and makes Mg more ionic. The monomers are thermally stable up to 600 K, where the onset of diffusion into the TiO2 bulk is observed. The monomeric MgO species on TiO2(101) represent an ideal atomically precise system with modified acid-base properties and will be employed in our future catalytic studies.",

author = "Nassar Doudin and Greg Collinge and Persaud, {Rudradatt R.} and Gurunathan, {Pradeep Kumar} and Lee, {Mal Soon} and Glezakou, {Vassiliki Alexandra} and Dixon, {David A.} and Roger Rousseau and Zdenek Dohn{\'a}lek",

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AU - Doudin, Nassar

AU - Collinge, Greg

AU - Persaud, Rudradatt R.

AU - Gurunathan, Pradeep Kumar

AU - Lee, Mal Soon

AU - Glezakou, Vassiliki Alexandra

AU - Dixon, David A.

AU - Rousseau, Roger

AU - Dohnálek, Zdenek

PY - 2021/5/28

Y1 - 2021/5/28

N2 - In catalysis, MgO is often used to modify the acid-base properties of support oxides and to stabilize supported metal atoms and particles on oxides. In this study, we show how the sublimation of MgO powder can be used to deposit MgO monomers, hither on anatase TiO2(101). A combination of x-ray electron spectroscopy, high-resolution scanning tunneling microscopy, and density functional theory is employed to gain insight into the MgO monomer binding, electronic and vibrational properties, and thermal stability. In the most stable configuration, the Mg and O of the MgO monomer bind to two surface oxygens and one undercoordinated surface titanium, respectively. The additional binding weakens the Mg-O monomer bond and makes Mg more ionic. The monomers are thermally stable up to 600 K, where the onset of diffusion into the TiO2 bulk is observed. The monomeric MgO species on TiO2(101) represent an ideal atomically precise system with modified acid-base properties and will be employed in our future catalytic studies.

AB - In catalysis, MgO is often used to modify the acid-base properties of support oxides and to stabilize supported metal atoms and particles on oxides. In this study, we show how the sublimation of MgO powder can be used to deposit MgO monomers, hither on anatase TiO2(101). A combination of x-ray electron spectroscopy, high-resolution scanning tunneling microscopy, and density functional theory is employed to gain insight into the MgO monomer binding, electronic and vibrational properties, and thermal stability. In the most stable configuration, the Mg and O of the MgO monomer bind to two surface oxygens and one undercoordinated surface titanium, respectively. The additional binding weakens the Mg-O monomer bond and makes Mg more ionic. The monomers are thermally stable up to 600 K, where the onset of diffusion into the TiO2 bulk is observed. The monomeric MgO species on TiO2(101) represent an ideal atomically precise system with modified acid-base properties and will be employed in our future catalytic studies.

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Binding and stability of MgO monomers on anatase TiO₂(101)

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