Roles of oxygen vacancy in the adsorption properties of CO and NO on Cu2O(111) surface: Results of a first-principles study

Elements Science and Technology Project: Design of Precious Metal Free Catalyst for NO Dissociation

“…Due to the compact arrangement of Cu atoms in Cu(111), the relaxation of the surface atoms were almost negligible. On the other hand, the large interatomic distances of atoms in Cu2O(111) caused a more evident relaxation which is also observed from previous study 26) . Initially, the most stable configurations of a molecularly adsorbed NO and of coadsorbed N and O atoms on the surfaces were determined.…”

“…Cu2O(111) surface was predicted to react and form adsorbed NCO species which was also experimentally found to happen on Pt-based catalyst 21) . In a perfect Cu2O(111) surface, NO and CO prefers the surface Cu site for adsorption 26) . The introduction of surface oxygen vacancy as defect enhanced the activation of N _ O and C _ O bonds.…”

Density functional theory calculations on oxygen adsorption on the Cu2O surfaces

“…Sun et al [11,12] studied co-adsorption of NO on Cu 2 O(111) surface and found that two co-adsorbed NO molecules form a dimeric species with a much shorter NN bond length (about 124.4 pm) in the optimized configuration. In addition, they [13] Investigation on the interaction of O 2 with all kinds of Cu 2 O surfaces is helpful to understand the adsorption geometry and behavior of atomic and molecular oxygen on the Cu 2 O surface at atomic level.…”

“…In addition, the interaction properties between smaller molecules and Cu 2 O surfaces were studied, such as NO [11,12], N 2 O [13], CO [14,15], H 2 [16], CH 3 OH [17], H 2 S [18], H 2 O [19], dimethyl carbonate [20] and benzatriazole [21] on single-crystalline Cu 2 O surfaces. Sun et al [11,12] studied co-adsorption of NO on Cu 2 O(111) surface and found that two co-adsorbed NO molecules form a dimeric species with a much shorter NN bond length (about 124.4 pm) in the optimized configuration.…”

Adsorption of CO and NO on Ceria- and Pt-Supported TiO<sub>2</sub>: <i>In Situ</i> FTIR Study

“…The best employed methods for eliminating NO and CO are the catalytic reductive and oxidative mechanisms, respectively. Both CO and NO are used as common probe molecules in surface science to obtain fundamental information about the gas-surface interactions, adsorption sites, and reactive dynamics on variety of metals [2]. One of the most important reactions in automobile exhaust catalysis is the reaction between NO and CO over metal oxide surfaces:…”