English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Using the strongly constrained and appropriately normed (SCAN) and SCAN+Uapproximations for describing electron exchange-correlation (XC) within densityfunctional theory, we investigate the oxidation energetics, lattice constants,and electronic structure of binary Ce-, Mn-, and Fe-oxides, which are crucialingredients for generating renewable fuels using two-step, oxide-based, solarthermochemical reactors. Unlike other common XC functionals, we find that SCANdoes not over-bind the O2 molecule, based on direct calculations of its bondenergy and robust agreement between calculated formation enthalpies of maingroup oxides versus experiments. However, in the case of transition-metaloxides (TMOs), SCAN systematically overestimates (i.e., yields too negative)oxidation enthalpies due to remaining self-interaction errors in thedescription of their ground-state electronic structure. Adding a Hubbard U termto the transition-metal centers, where the magnitude of U is determined fromexperimental oxidation enthalpies, significantly improves the qualitativeagreement and marginally improves the quantitative agreement ofSCAN+U-calculated electronic structure and lattice parameters, respectively,with experiments. Importantly, SCAN predicts the wrong ground-state structurefor a few oxides, namely, Ce2O3, Mn2O3, and Fe3O4, while SCAN+U predicts theright polymorph for all systems considered in this work. Hence, the SCAN+Uframework, with an appropriately determined U, will be required to accuratelydescribe ground-state properties and yield qualitatively consistent electronicproperties for most transition- metal and rare earth oxides.

Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications