Thermal desorption of molecular oxygen from SnO 2 (110) surface: Insights from first-principles calculations

Chemistry of Oxygen Ionosorption on SnO2 Surfaces

“…A similar phenomenon can occur under a constant electric field when the height of the sawtooth potential exceeds band gap energy. , The artificial breakthrough introduces spurious phenomena, which can distort defect properties significantly. Based on the experience gained from dealing with this problem, we suspect that such a breakthrough exacerbated the convergence issues that led to fractional magnetic moments in the works of Golovanov et al , We plan to discuss more details and related examples of such a phenomenon in a future publication.…”

“…The first effort to investigate charged oxygen defects on SnO 2 surfaces was made by Golovanov et al , The authors demonstrated that the presence of extra electrons or fluorine doping in SnO 2 (110) slab stabilizes certain O and O 2 adsorption positions and provides them with an extra negative charge. Unfortunately, because the slab had arbitrary dimensions and since only default computational parameters were employed, those pioneering works could not identify any stable configurations and did not converge properties of the ionosorption species.…”

The windmill, the dragon, and the frog: geometry control over the spectral, magnetic, and electrochemical properties of cobalt phthalocyanine regioisomers

“…Reliable prediction of the geometries, spectral properties, and HOMO/LUMO energies for these species via molecular modelling would be immensely valuable. Ab initio density functional theory (DFT) calculations 18 can address many important aspects, such as structurally induced effects on the magnetic, optical, and subsequently catalytic characteristics of CoPcs. 7,19 In the context of aggregation-induced deactivation of CoPc catalysts, computational modelling 20,21 can provide valuable insights into the mutual arrangement of the metal phthalocyanine molecules, opening a pathway for improving the catalytic performance.…”

Photoreactions of Macrocyclic Dyes on (1010) Wurtzite Surface – Interplay Between Conformation and Electronic Effects

“…An important tool for the analysis of such hybrid structures is the computational modeling. It can address many aspects of practical importance such as arrangements of molecular adsorbates on semiconductor surfaces and the mutual alignment of their energy levels [15][16][17]. Herein, we present the density functional theory and molecular dynamics computational modeling of phthalocyanine and porphyrin molecules equipped with different bulky peripheral groups and adsorbed on the most energetically favorable (1010) wurtzite surface which can be used to study both CdSe quantum dot-dye and ZnO nanorods-dye hybrids.…”