Synergistic Application of XPS and DFT to Investigate Metal Oxide Surface Catalysis

By Q. Trịnh, Kartavya Bhola, P. N. Amaniampong, François Jérôme, S. H. Mushrif. Journal of Physical Chemistry C, 2018

165 citations recorded by the source corpus.

To investigate metal oxide surface catalysis, determining an appropriate Hubbard U-correction term is a challenge for the density functional theory (DFT) community and identifying realistic reaction intermediates and their corresponding X-ray photoelectron spectroscopy (XPS) shifts is a challenge for experimental researchers, when these methods are used independently. In this study, using CuO as a model transition metal oxide, we demonstrate that when DFT and XPS are applied synergistically, the determination of the U value and the identification of adsorbate/intermediate species on the surface (and their XPS shifts) can be done simultaneously. The experimental O 1s spectra of the as-synthesized CuO 2D-nanoleaves shows the presence of four different peaks with core level binding energies (CLBEs) of 529.7, 531.4, 533.2, and 534.6 eV. DFT is used to calculate the CLBE shifts for probable adsorbed moieties, in various adsorption configurations, on both, clean and vacancy defect containing surfaces. Compariso...

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/3584c3afe04cbab8cd3b81ec6c53a59e95b59143

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

1. D. Fang
2. L. Xue
3. F. He
4. Jun-lin Xie

Citations in the corpus

• Calibration of Binding Energy Positions with C1s for XPS Results (2020, methodology): “As a su r face ana lys i s t echn ique , X- ray photoelectron spectroscopy(XPS) has been widely used in the scientific researches([1-5]), while the most notable of many features for XPS is the surface sensitivity([6-8]).”