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.

使用纯密度泛函理论 (DFT) 和 Hubbard U 的 DFT，包括 vdW-DF 形式的范德华 (vdW) 校正，研究了N ₂ O 在平坦和有缺陷的 Cu (110) 表面上的吸附。计算表明，对于GGA-PBE，考虑交换关联和vdW-DF泛函，N ₂ O分子与平坦的Cu(110)表面相互作用非常弱，而Cu吸附原子的存在导致更好的稳定性与完美表面上吸附的 N ₂ O 相比。此外，相对于有或没有自旋极化的标准 PBE 和 vdW-DF 泛函，PBE 和 vdW-DF 泛函中包含 U 参数会降低吸附能的值。最后，投影态密度的分析表明 Cu-3d 能带和 N-2p 轨道之间存在很强的杂化。我们的研究表明，Cu (110) 表面可以作为催化介质，能够吸附有害的 N ₂ O 分子。