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- W3041932186 abstract "We review the effect of van der Waals (vdW) dispersion interactions on the determination of adsorption energy, vibration frequency, catalytic activity, and tribological property of weak physisorption systems through modern density functional theory calculations for prototypical systems. The inclusion of vdW corrections is crucial in many cases for studies of catalytic reaction rates and even pathways as well as for the understanding of puzzling observations for tribological properties of rare gas layers on noble metals. We comment on the noticeable discrepancies as different vdW functionals are adopted and suggest more stringent tests against new experimental results such as frequencies of low-energy external vibrations modes for the further development of more universal vdW functionals." @default.
- W3041932186 created "2020-07-16" @default.
- W3041932186 creator A5033033368 @default.
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- W3041932186 creator A5085736710 @default.
- W3041932186 date "2020-07-10" @default.
- W3041932186 modified "2023-10-06" @default.
- W3041932186 title "Effects of van der Waals Dispersion Interactions in Density Functional Studies of Adsorption, Catalysis, and Tribology on Metals" @default.
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