Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction
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Author(s)
Hinsch, Jack Jon
Liu, Junxian
Wang, Yun
Griffith University Author(s)
Year published
2021
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While density functional theory (DFT) at the generalized gradient approximation (GGA) level has made great success in catalysis, it fails in some important systems, such as the adsorption of the oxygen molecule on the Ag(111) surface. Previous DFT studies at the GGA level revealed theoretical inconsistencies on the adsorption energies and dissociation barriers of O2 on Ag(111) in comparison with the experimental conclusion. In this study, the SCAN-rVV10 method at the meta-GGA level with the non-local van der Waals (vdW) force correction was used to reinvestigate the adsorption properties of O2 on the Ag(111) surface. The ...
View more >While density functional theory (DFT) at the generalized gradient approximation (GGA) level has made great success in catalysis, it fails in some important systems, such as the adsorption of the oxygen molecule on the Ag(111) surface. Previous DFT studies at the GGA level revealed theoretical inconsistencies on the adsorption energies and dissociation barriers of O2 on Ag(111) in comparison with the experimental conclusion. In this study, the SCAN-rVV10 method at the meta-GGA level with the non-local van der Waals (vdW) force correction was used to reinvestigate the adsorption properties of O2 on the Ag(111) surface. The SCAN-rVV10 results successfully confirm the experimental observation that both molecular and dissociative adsorption can exist for oxygen on Ag(111). The calculated adsorption energy for the physisorption state and the relevant dissociation energy barrier are close to the experimental data. It demonstrates that SCAN-rVV10 can outperform functionals at the GGA level for O2/Ag(111). Therefore, our findings suggest that SCAN-rVV10 can be the desired method for systems where the correct description of intermediate ranged vdW forces are essential, such as the physisorption of small molecules on the solid surface.
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View more >While density functional theory (DFT) at the generalized gradient approximation (GGA) level has made great success in catalysis, it fails in some important systems, such as the adsorption of the oxygen molecule on the Ag(111) surface. Previous DFT studies at the GGA level revealed theoretical inconsistencies on the adsorption energies and dissociation barriers of O2 on Ag(111) in comparison with the experimental conclusion. In this study, the SCAN-rVV10 method at the meta-GGA level with the non-local van der Waals (vdW) force correction was used to reinvestigate the adsorption properties of O2 on the Ag(111) surface. The SCAN-rVV10 results successfully confirm the experimental observation that both molecular and dissociative adsorption can exist for oxygen on Ag(111). The calculated adsorption energy for the physisorption state and the relevant dissociation energy barrier are close to the experimental data. It demonstrates that SCAN-rVV10 can outperform functionals at the GGA level for O2/Ag(111). Therefore, our findings suggest that SCAN-rVV10 can be the desired method for systems where the correct description of intermediate ranged vdW forces are essential, such as the physisorption of small molecules on the solid surface.
View less >
Journal Title
The Journal of Chemical Physics
Copyright Statement
© 2021 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in 2021 and may be found at https://doi.org/10.1063/5.0073407.
Note
This publication has been entered as an advanced online version in Griffith Research Online.
Subject
Physical chemistry
Inorganic chemistry