Stability of Cun (n = 1–4) clusters adsorption on CuAlO2 (112¯0) surfaces using atomic thermodynamics

Theoretical insights into H2O adsorption on CuAlO2(112̄0) surfaces: from low to high coverage

“…The electronic properties of H 2 O adsorption on CuAlO 2 (11)(12)(13)(14)(15)(16)(17)(18)(19)(20) and CuAlO 2 (11 20)-O v were analyzed by comparing the density of states (DOS) and Bader charges. Fig.…”

“…According to Fig. 4e (11)(12)(13)(14)(15)(16)(17)(18)(19)(20) (n = 1-6) and CuAlO 2 (11 20)-O v (n = 2-7), H 2 O dissociates on the surface and leads to the formation of surface OH groups. Molecular adsorption (n = 7-12) and physisorption (n = 13-18) were observed on the CuAlO 2 (11 20) surface.…”

“…In order to achieve longer stability for the catalyst, a new catalytic material, CuAlO 2 , with suitable reduction performance was investigated. 12 Qing et al prepared a CuAlO 2 catalyst by a simple solid-phase method, which shows high activity and stability for hydrogen production from MSR without pre-reduction treatment. More importantly, the used catalyst can completely restore its original state through a simple calcination treatment, demonstrating the super ability of the catalytic system to regenerate.…”

A DFT + U Study on the Stability of Small CuN Clusters (N = 3–6 Atoms): Calculation of Phonon Frequencies

“…Many studies have shown that copper clusters (Cu N ) can be used for CO 2 reduction, for photocatalysis processes [1][2][3][4][5][6], and as dopants to improve the photocatalytic activity of other photocatalysts [7][8][9][10][11][12][13][14][15]. Due to the importance of copper clusters, there are many theoretical works that have studied these structures.…”

“…We have found that small copper clusters are frequently added to surfaces to improve their properties. The interaction of Cu N cluster (N = 1-4) nanoparticles with ChCl:Urea deep eutectic solvent was studied by Ghenaatian and coworkers in 2021 [12], whereas the stability of Cu N clusters (N = 1-4) adsorbed on CuAlO 2 surfaces was studied using atomic thermodynamics by Wang and coworkers in 2022 [14]. The frequent use of these sizes of Cu N clusters motivated us to review the structures reported as stable for small copper clusters in vacuum, finding large differences between the results reported in previous works, despite the fact that some of them used the same level of theory [16,21,22,[30][31][32][33][34][35][36][37][38][39][40][41].…”