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Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H(2) + Cu(111), D(2) + Ag(111), H(2) + Au(111), and D(2) + Pt(111)

[Image: see text] Accurately modeling heterogeneous catalysis requires accurate descriptions of rate-controlling elementary reactions of molecules on metal surfaces, but standard density functionals (DFs) are not accurate enough for this. The problem can be solved with the specific reaction paramete...

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Detaylı Bibliyografya
Yayımlandı:J Phys Chem C Nanomater Interfaces
Asıl Yazarlar: Smeets, Egidius W. F., Kroes, Geert-Jan
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: American Chemical Society 2021
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC8162760/
https://ncbi.nlm.nih.gov/pubmed/34084265
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.0c11034
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