Title: Modelling the bulk properties of ambient pressure polymorphs of zirconia

Authors (3): M. Delarmelina, M. G. Quesne, C. R. A. .Catlow

Themes: New Catalysts (2020)

DOI: 10.1039/d0cp00032a

Citations: 17

Pub type: article-journal

Publisher: Royal Society of Chemistry (RSC)

Issue: 12

License: {"URL"=>"http://rsc.li/journals-terms-of-use", "start"=>{"date-parts"=>[[2021, 2, 25]], "date-time"=>"2021-02-25T00:00:00Z", "timestamp"=>1614211200000}, "delay-in-days"=>421, "content-version"=>"am"}

Publication date(s): 2020/03/25 (print) 2020 (online)

Pages: 6660-6676

Volume: 22 Issue: 12

Journal: Physical Chemistry Chemical Physics

Link: {"URL"=>"http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP00032A", "content-type"=>"unspecified", "content-version"=>"vor", "intended-application"=>"similarity-checking"}

URL: http://dx.doi.org/10.1039/d0cp00032a

We report a detailed survey of the calculated bulk properties of zirconia using GGA and meta-GGA DFT functionals, Grimme's dispersion, and Hubbard correction in order to identify the best DFT approach for in silico description of zirconia polymorphs.

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