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

Doudin, Nassar; Collinge, Gregory B.; Persaud, Rudradatt R.; Gurunathan, Pradeep Kumar; Lee, Mal Soon; Glezakou, Vassiliki-Alexandra; Dixon, David A.; Rousseau, Roger J.; Dohnalek, Zdenek

doi:10.1063/5.0047521

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

Journal Article · Wed May 26 00:00:00 UTC 2021 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0047521 · OSTI ID:1798961

Doudin, Nassar ^[1];

^[2];

^[3]; Gurunathan, Pradeep Kumar ^[2];

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^[3];

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^[4]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Yale Univ., New Haven, CT (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Univ. of Alabama, Tuscaloosa, AL (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Washington State Univ., Pullman, WA (United States)

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 the Mg more ionic. The monomers are thermally stable up to 650 K, where the onset of diffusion into the TiO₂ bulk is observed. Finally, 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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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1798961

Report Number(s):: PNNL-SA-160001

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 154; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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