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Instruments / Technical Area	Publication Details	Published	Actions
	Phase quantification of heterogeneous surfaces using DFT-simulated valence band photoemission spectra Roxy Lee , Raul Quesada-Cabrera , Joe Willis , Asif Iqbal , Ivan P. Parkin , David O. Scanlon , Robert G. Palgrave Acs Applied Materials & Interfaces 73 DOI: 10.1021/acsami.3c06638 Open Access Show Abstract ▼ Abstract: Quantifying the crystallographic phases present at a surface is an important challenge in fields such as functional materials and surface science. X-ray photoelectron spectroscopy (XPS) is routinely employed in surface characterization to identify and quantify chemical species through core line analysis. Valence band (VB) spectra contain characteristic but complex features that provide information on the electronic density of states (DoS) and thus can be understood theoretically using density functional theory (DFT). Here, we present a method of fitting experimental photoemission spectra with DFT models for quantitative analysis of heterogeneous systems, specifically mapping the anatase to rutile ratio across the surface of mixed-phase TiO2 thin films. The results were correlated with mapped photocatalytic activity measured using a resazurin-based smart ink. This method allows large-scale functional and surface composition mapping in heterogeneous systems and demonstrates the unique insights gained from DFT-simulated spectra on the electronic structure origins of complex VB spectral features.	Aug 2023
B18-Core EXAFS	Direct and continuous hydrothermal flow synthesis of thermochromic phase pure monoclinic VO 2 nanoparticles Delphine Malarde , Ian D. Johnson , Ian J. Godfrey , Michael J. Powell , Giannantonio Cibin , Raul Quesada-Cabrera , Jawwad A. Darr , Claire J. Carmalt , Gopinathan Sankar , Ivan P. Parkin , Robert G. Palgrave Journal Of Materials Chemistry C DOI: 10.1039/C8TC00859K Diamond Proposal Number(s): [17147] Open Access Show Abstract ▼ Abstract: Monoclinic vanadium(IV) oxide [VO2(M)] is a widely studied material due to its thermochromic properties and its potential use for energy-efficient glazing applications. VO2(M) nanoparticles can be a great advantage for energy-efficient glazing as below 50 nm the nanoparticles poorly interact with visible wavelengths – resulting in an increase in visible light transmittance whilst maintaining the thermochromic response of the material. The direct synthesis of VO2(M) nanoparticles with effective thermochromic properties will be a step forward towards industrial applications of this material. Unfortunately, many of the synthesis processes reported so far involve multiple steps, including post-treatment, and the synthesis is not always reproducible. In this study, we present the first direct synthesis of pure monoclinic VO2 nanoparticles by continuous hydrothermal flow synthesis (CHFS). TEM images showed that nanoparticles in the size range of 30-40 nm were produced. The VO2(M) nanoparticles also showed good thermochromic properties with a solar modulation (∆Tsol) of 3.8%, as established by UV/Vis spectroscopy. A range of analytical methods was used to characterise the materials, including X-ray absorption spectroscopy (XANES and EXAFS), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM). The influence of niobium (Nb) doping on the physical and thermochromic properties of the VO2 nanoparticles was also explored. Previous work has shown a sharp metal-to-semiconductor transition of VO2 upon incorporation of Nb dopant. The results of the current work suggested these changes are likely due to changes on the local structure of the oxide.	Oct 2018

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