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

G. M. Moussounda Mba, C. C. Boungou (), G. B. Bouka-Pivoteau (), M. N’DOLLO (), P. S. Moussounda () and T. Dintzer ()
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G. M. Moussounda Mba: Groupe de Simulations Numériques en Magnétisme et Catalyse (GMSC), Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville, Congo
C. C. Boungou: Groupe de Simulations Numériques en Magnétisme et Catalyse (GMSC), Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville, Congo
G. B. Bouka-Pivoteau: Groupe de Simulations Numériques en Magnétisme et Catalyse (GMSC), Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville, Congo
M. N’DOLLO: Groupe de Simulations Numériques en Magnétisme et Catalyse (GMSC), Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville, Congo
P. S. Moussounda: Groupe de Simulations Numériques en Magnétisme et Catalyse (GMSC), Faculté des Sciences et Techniques, Université Marien Ngouabi, Brazzaville, Congo
T. Dintzer: ��Institut de Chimie et Procédés pour l’Energie, l’Environnement et la Santé (ICPEES), 25 rue Becquerel, 67087 Strasbourg Cedex 2, France

Surface Review and Letters (SRL), 2024, vol. 31, issue 07, 1-23

Abstract: 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.

Keywords: N2O adsorption; flat and defective Cu (110) surfaces; vdW; DFT+U (search for similar items in EconPapers)
Date: 2024
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DOI: 10.1142/S0218625X24500562

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