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Inorganic oxyfluorides have significant importance in the development of new functionalities for energy production and storage, photonics, catalysis, etc. In order to explore a simple preparation route that avoids the use of toxic HF or F2 gas as a reaction reagent, we have employed polytetrafluoroethylene (PTFE). Five oxyfluorides including Nb5O12F, Nb3O7F, Ta3O7F, TaO2F, and Mo4O11.2F0.8 were synthesized by reactions between PTFE and transition metal oxides in sealed quartz ampules. The reaction mechanism was studied by means of gas analysis, which detected SiF4 as a main product gas during the reaction. A possible reaction mechanism between the PTFE and transition metal oxides is discussed.
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with density fu
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, accurate and parameter-free alternative to traditional DFT+$U$ and hybri
Transition metal oxides (TMOs) are complex electronic systems which exhibit a multitude of collective phenomena. Two archetypal examples are VO2 and NdNiO3, which undergo a metal-insulator phase-transition (MIT), the origin of which is still under de
The discovery of intrinsic magnetic topological order in $rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological phases that
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation of adsorp