Coverage-dependent adsorption of nitrous oxide (N2O) on perfect and defective Cu(0 0 1) surfaces: A DFT investigation with and without van der Walls forces

The adsorption of N2O on flat and defective Cu (110) surfaces has been studied using pure density functional theory (DFT) and DFT with Hubbard U, including van der Waals (vdW) corrections of the form vdW-DF. The calculations show that for GGA-PBE, as the exchange-correlation and vdW-DF functionals are considered, N2O molecule interacts very weakly with the flat Cu (110) surface, while the presence of the Cu-adatom results in better stability of adsorbed N2O compared to one on the perfect surface. Also, the inclusion of U parameter to PBE and vdW-DF functionals reduces the values of the adsorption energy relative to the standard PBE and vdW-DF functionals with or without spin-polarization. Finally, the analysis of the projected density of states shows a strong hybridization between the Cu-3d band and N-2p orbital. Our investigation suggests that the Cu (110) surface can serve as a catalytic medium that is able to adsorb the harmful N2O molecule.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Coverage-dependent adsorption of nitrous oxide (N2O) on perfect and defective Cu(0 0 1) surfaces: A DFT investigation with and without van der Walls forces

Cited by 2 publications

References 46 publications

A DFT investigation of hydrazine nitrate dissociation mechanism on MoN(0 0 1)

A DFT investigation of hydrazine nitrate dissociation mechanism on MoN(0 0 1)

N₂O ADSORPTION OVER FLAT AND DEFECTIVE Cu (110) SURFACES: PURE DFT AND DFT+U STUDIES INCLUDING vdW FORCES

Contact Info

Product

Resources

About

Coverage-dependent adsorption of nitrous oxide (N2O) on perfect and defective Cu(0 0 1) surfaces: A DFT investigation with and without van der Walls forces

Cited by 2 publications

References 46 publications

A DFT investigation of hydrazine nitrate dissociation mechanism on MoN(0 0 1)

A DFT investigation of hydrazine nitrate dissociation mechanism on MoN(0 0 1)

N2O ADSORPTION OVER FLAT AND DEFECTIVE Cu (110) SURFACES: PURE DFT AND DFT+U STUDIES INCLUDING vdW FORCES

Contact Info

Product

Resources

About

N₂O ADSORPTION OVER FLAT AND DEFECTIVE Cu (110) SURFACES: PURE DFT AND DFT+U STUDIES INCLUDING vdW FORCES