A computational study on water adsorption on Cu2O(111) surfaces: The effects of coverage and oxygen defect

Computational analysis of the early stage of cuprous oxide sulphidation: a top-down process

“…Although no quantitative adsorption data are available, Lin et al [24] have shown that, at low coverage, H 2 S completely dissociates on the Cu 2 O(111) surface to form S 2− ad and 2H ad , where the latter are adsorbed on the surface O atoms. Water adsorbs molecularly on the ideal (111) surface [23,[25][26][27], but as the mixture of H 2 O ad and OH ad + H ad on the oxygen vacant surface [22,26,27]. As can be seen in Figure 2, experimental and computational data are in qualitative agreement: DFT shows that H 2 S adsorbs stronger than H 2 O and its dissociation is more thermodynamically favourable than that of H 2 O on the cuprite (111) surface (assuming identical H 2 S and H 2 O partial pressures).…”

High coverage CO adsorption and dissociation on the Co(0001) and Co(100) surfaces from DFT and thermodynamics

“…Moreover, since FTS process proceeds at the temperature range of 473-623 K under the realistic condition [46], all energies including adsorption free energy, stepwise adsorption free energy, reaction free energy barrier, reaction free energy are calculated at the temperature of 500 K. As a convenient tool to solve problems referring to reaction conditions, atomistic thermodynamics proposed by Scheffler and Reuter [47,48] has been successfully applied to many systems [49][50][51][52][53]. We took CO adsorption on Co(0001) and Co(100) surfaces: Co + CO(g) → CO/Co as an example, and the change of Gibbs free energy ( G) for this adsorption process can be described by Eq.…”

DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity

“…It is known that the Cu 2 O(111) surface reconstructs after cleavage of the bulk structure. 18,20,60,61 There are three symmetry equivalent directions along which Cu cus ions may relax, with slightly different relaxation energies. 60 The relaxation of the surface was also attested by the surface interlayer distance variation, shown in Figure 5 and calculated by the following equation:…”

“…https://doi.org/10.1021/acs.jpcc.0c04453 alkaline solution of pH 8 or 10 at potential E < -0.90 V, 10 in 0.1 M NaOH solution of pH 13 at -0.675±0.02 V/SHE 11 and at potential E < -0.75 V. 12 Under these conditions, a theoretical model composed of a Cu(hkl) metal slab is appropriate to investigate adsorbatecopper interactions at the atomic scale. 12,13 In contrast, at pH > 5 and in the overpotential range of copper oxide formation, copper 1,5 In order to describe the available experimental data at the atomic scale with theoretical models of the oxidized surface, several groups used non supported Cu 2 O(111) oxide surfaces, [18][19][20] obtained by cleavage of the bulk Cu 2 O oxide structure. This approach is adequate when the oxide on top of the metal is thick enough to have the electronic properties of the bulk oxide.…”