Effects of van der Waals Dispersion Interactions in Density Functional Studies of Adsorption, Catalysis, and Tribology on Metals
Dingwang Yuan, Yanning Zhang, W. Ho, Ruqian Wu
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.